<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000062865</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.4607"
                        y3="1.5817"
                        z3="1.4400"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.7495"
                        y3="-0.2095"
                        z3="-0.4383"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.2170"
                        y3="-3.0328"
                        z3="0.5914"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.9305"
                        y3="3.3834"
                        z3="-1.2438"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1799"
                        y3="-1.6876"
                        z3="0.1120"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1590"
                        y3="-1.2435"
                        z3="-0.9505"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1989"
                        y3="-2.7207"
                        z3="-0.4058"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4793"
                        y3="-2.2291"
                        z3="1.3634"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1860"
                        y3="1.0488"
                        z3="-0.1069"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1303"
                        y3="-0.5259"
                        z3="-0.3767"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.8763"
                        y3="1.9591"
                        z3="0.7176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0131"
                        y3="0.2283"
                        z3="0.4214"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.0665"
                        y3="1.4633"
                        z3="-0.6106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6905"
                        y3="-1.5792"
                        z3="-1.1322"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.9764"
                        y3="-1.8325"
                        z3="0.9447"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.1168"
                        y3="-4.0769"
                        z3="0.0989"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.3164"
                        y3="3.2089"
                        z3="1.0368"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3830"
                        y3="-0.0853"
                        z3="0.4732"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.6163"
                        y3="2.7085"
                        z3="-0.2942"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0536"
                        y3="-1.8835"
                        z3="-1.0808"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.9256"
                        y3="3.5811"
                        z3="0.5331"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9001"
                        y3="-1.1377"
                        z3="-0.2747"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.8930"
                        y3="3.0809"
                        z3="-0.8181"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7260"
                        y3="-0.7965"
                        z3="0.4260"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.6564"
                        y3="-0.9039"
                        z3="-1.8673"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.3314"
                        y3="-2.1699"
                        z3="-1.2529"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.6599"
                        y3="-2.3436"
                        z3="-1.3287"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.6554"
                        y3="-3.6357"
                        z3="-0.6763"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.1882"
                        y3="-1.4835"
                        z3="1.8066"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.1914"
                        y3="-2.5056"
                        z3="2.1473"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.1189"
                        y3="-3.1155"
                        z3="1.1255"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.6400"
                        y3="0.8281"
                        z3="-1.2815"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.1175"
                        y3="-2.1695"
                        z3="-1.8393"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8427"
                        y3="-2.0988"
                        z3="1.5628"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.3952"
                        y3="-1.1440"
                        z3="1.5652"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.3515"
                        y3="-1.2983"
                        z3="0.0641"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.5565"
                        y3="-4.9882"
                        z3="-0.1382"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.8467"
                        y3="-4.3519"
                        z3="0.8685"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.6622"
                        y3="-3.7631"
                        z3="-0.7986"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.8438"
                        y3="3.9075"
                        z3="1.6833"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.0636"
                        y3="0.4897"
                        z3="1.0980"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.4514"
                        y3="-2.6947"
                        z3="-1.6838"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.3367"
                        y3="4.5529"
                        z3="0.7941"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.9600"
                        y3="-1.3690"
                        z3="-0.2323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2883999999998</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/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,15,16,20,22,14,18,21,17,13,23,7,6,5,19,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s19;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/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-20592.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=000062865.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000062865</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 14 14 14 12 12 12 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 2 2 2 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="46">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 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 12 6 9 10 7 15 16 23 6 7 8 24 25 26 27 28 29 30 31 11 13 12 14 17 18 19 32 20 33 34 35 36 37 38 39 21 40 22 41 21 23 22 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.7817 1.7817 1.4686 1.418 1.4179 1.4589 1.4636 1.4637 1.1615 1.539 1.5407 1.533 1.0913 1.0969 1.0909 1.0984 1.0981 1.0945 1.0945 1.0955 1.4089 1.4122 1.4089 1.4121 1.4062 1.4063 1.3975 1.0874 1.3976 1.0848 1.097 1.094 1.0961 1.0957 1.0957 1.0961 1.391 1.0882 1.3908 1.0882 1.3867 1.4294 1.3866 1.0862 1.087 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">11 6 6 9 7 7 15 6 6 6 7 7 8 2 2 2 5 5 25 3 3 3 5 5 27 5 5 5 29 29 30 2 2 11 2 2 12 1 1 9 1 1 10 9 9 19 10 10 20 3 3 3 34 34 35 3 3 3 37 37 38 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">12 9 10 10 15 16 16 7 8 24 8 24 24 5 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 11 13 13 12 14 14 9 17 17 10 18 18 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 21 40 40 22 41 41 21 23 23 22 42 42 19 43 43 20 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">101.8182 117.4162 117.4163 125.0892 110.5875 110.5866 110.3197 113.5915 111.2444 107.1566 109.8619 108.2563 106.3948 111.8854 110.7336 114.6117 111.4424 104.1538 103.595 112.0417 110.7859 109.6047 109.2542 108.3109 106.6684 111.6321 112.1192 110.9828 106.1919 107.8252 107.8413 121.0252 121.9757 116.9779 121.0192 121.9734 116.9861 122.4192 116.7623 120.7977 122.4255 116.7666 120.7872 121.9863 121.0886 116.9159 121.9818 123.0304 114.8766 110.283 112.1713 112.5377 104.6391 107.5007 109.314 110.5932 110.6219 112.1594 106.4914 108.3825 108.3906 120.7402 120.8284 118.4314 120.7382 120.8346 118.4272 119.9878 120.0374 119.9743 119.9801 119.958 120.0556 119.4988 119.3391 121.1621 119.5148 120.2111 120.2728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9938</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9995</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">12 12 11 11 9 9 9 10 10 10 6 6 10 10 6 6 9 9 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 6 7 7 7 24 24 24 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 1 1 9 9 1 1 10 10 9 9 32 32 10 10 33 33 11 11 40 40 12 12 41 41 13 13 23 23 14 14 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">11 11 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">9 17 10 18 5 25 26 5 25 26 11 13 11 13 12 14 12 14 5 27 28 5 27 28 34 35 36 34 35 36 37 38 39 37 38 39 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 1 17 1 17 19 32 19 32 1 18 1 18 20 33 20 33 21 40 21 40 22 41 22 41 21 23 21 23 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-18.5645 163.0837 18.5503 -163.0957 65.5804 -59.4002 -176.1344 -117.4715 117.5479 0.8137 -162.3211 19.4033 20.9901 -157.2856 162.3054 -19.4218 -21.0058 157.267 -61.0642 61.2264 178.6702 176.4331 -61.2763 56.1674 -170.5848 73.2121 -50.5534 -47.9263 -164.1294 72.1051 -59.0631 -176.7995 62.0535 178.2779 60.5414 -60.6056 -177.0669 -52.4798 58.5888 58.3534 -177.0595 -65.9908 -57.5565 67.0305 178.0992 175.1526 51.9935 -63.8315 -59.5261 177.3148 61.4898 56.2706 -66.8885 177.2865 -58.3079 -177.3206 62.0096 175.0373 56.0247 -64.6452 58.0699 -60.9428 178.3874 2.0904 -179.6229 -179.5509 -1.2642 179.3868 0.5228 1.0449 -177.8191 -2.0603 179.6505 179.5839 1.2946 -179.4113 -3.4425 -1.0723 174.8965 179.1173 -0.877 0.7371 -179.2572 -179.1404 0.9254 -0.7578 179.3081 -0.2713 179.4524 178.6377 -1.6385 0.2852 179.3742 -175.9899 3.099 0.081 179.9658 -179.9245 -0.0397 -0.0749 -179.6751 179.8609 0.2607 -0.3115 179.8059 179.9646 0.082 0.3088 179.9087 -178.7792 0.8207</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 17020 NPrTT= 85623 LenC2= 14871 LenP2D= 46432.</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= 280 RedAO= T EigKep= 4.55D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 11 out of a maximum of 248</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="126">0.00252 0.00308 0.00337 0.00440 0.00800 0.00885 0.00889 0.01162 0.01338 0.01718 0.01740 0.01778 0.01904 0.01972 0.02056 0.02057 0.02059 0.02091 0.02093 0.02132 0.02185 0.02189 0.02189 0.02215 0.02238 0.02240 0.02321 0.02560 0.03704 0.04318 0.04485 0.04770 0.05209 0.05377 0.05469 0.05547 0.05615 0.07049 0.07066 0.07220 0.07406 0.07518 0.08934 0.09554 0.09727 0.12892 0.13129 0.14501 0.15752 0.15976 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16017 0.16043 0.16045 0.16056 0.16118 0.16380 0.17087 0.18086 0.18776 0.21332 0.21967 0.22146 0.22321 0.22673 0.23098 0.23593 0.23693 0.24194 0.24436 0.24865 0.25607 0.25951 0.26809 0.28519 0.29193 0.29554 0.31850 0.33846 0.33905 0.33924 0.33990 0.34108 0.34118 0.34157 0.34166 0.34199 0.34266 0.34319 0.34408 0.34778 0.34874 0.35018 0.35024 0.35157 0.35191 0.35250 0.35306 0.35523 0.36009 0.36548 0.36735 0.37635 0.39155 0.40398 0.41156 0.41272 0.41314 0.43026 0.43256 0.44710 0.45401 0.45564 0.46156 0.46390 0.47195 0.47336 0.49189 1.23944</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.76653186D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00213578 0.00000199 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000080 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="238">3.45712 3.47498 2.80323 2.68829 2.70632 2.79539 2.79198 2.79162 2.26140 2.93551 2.93053 2.91361 2.09226 2.10270 2.08487 2.12710 2.09586 2.08736 2.08449 2.09330 2.69557 2.67904 2.68632 2.68598 2.66306 2.66045 2.68419 2.06482 2.66780 2.06739 2.08675 2.08489 2.11706 2.08755 2.08770 2.11709 2.66313 2.06849 2.67218 2.06945 2.68373 2.72019 2.66851 2.06983 2.06619 2.06825 1.69850 2.08041 2.08685 2.08565 1.97862 1.95602 1.95168 1.88859 1.94509 1.89215 1.95257 1.89288 1.89105 1.97524 1.94253 1.86873 1.92702 1.87810 1.86682 1.98310 1.94209 1.87530 1.90189 1.89300 1.86395 1.94046 1.91893 1.93300 1.90680 1.88606 1.87710 2.10257 2.12134 2.05927 2.10162 2.12463 2.05672 2.07806 2.08790 2.11499 2.07696 2.08508 2.12021 2.10901 2.09973 2.07444 2.10825 2.09409 2.08070 1.90830 1.93176 1.97337 1.87651 1.88532 1.88555 1.91520 1.91287 1.98112 1.88454 1.88577 1.88168 2.10432 2.08235 2.09633 2.09447 2.08538 2.10324 2.10042 2.08579 2.09696 2.10401 2.08230 2.09670 2.07755 2.10783 2.09780 2.08162 2.09512 2.10641 3.13892 3.14309 -0.64165 2.57093 0.62471 -2.56255 1.07116 -1.11105 3.13765 -2.33352 1.76746 -0.26703 -2.72895 0.41707 0.67554 -2.46163 2.71221 -0.45236 -0.69326 2.42536 -1.18891 0.96550 3.00017 2.86469 -1.26408 0.77059 3.13142 1.06745 -1.05067 -0.91993 -2.98389 1.18117 -0.98844 -3.05506 1.12331 3.05089 0.98427 -1.12055 -3.02173 -0.83117 1.20041 1.10758 -2.98505 -0.95347 -0.97213 1.21843 -3.03318 3.11516 0.93896 -1.08398 -1.01868 3.08831 1.06537 1.06604 -1.11016 -3.13310 -1.07200 3.09729 1.02520 3.09416 0.98026 -1.09182 1.00837 -1.10553 3.10557 0.09431 -3.11941 -3.05156 0.01791 -3.12889 0.01387 0.01702 -3.12341 -0.06146 3.12676 3.10222 0.00726 3.12362 -0.03624 -0.04037 3.08295 3.02936 -0.09121 -0.03970 3.12291 -3.06474 0.06158 0.03001 -3.12686 -0.03067 3.11866 3.10977 -0.02408 0.03661 -3.12569 -3.08685 0.03403 0.02567 -3.11443 -3.13711 0.00598 -0.03418 3.11757 3.12285 -0.00860 0.00906 -3.13401 -3.14032 -0.00021 0.00134 3.13271 -3.11938 0.01200</array>
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                     </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">0.000142 0.000019 0.008749 0.002136</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.979094e-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="46">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 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 12 6 9 10 7 15 16 23 6 7 8 24 25 26 27 28 29 30 31 11 13 12 14 17 18 19 32 20 33 34 35 36 37 38 39 21 40 22 41 21 23 22 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8294 1.8389 1.4834 1.4226 1.4321 1.4793 1.4775 1.4773 1.1967 1.5534 1.5508 1.5418 1.1072 1.1127 1.1033 1.1256 1.1091 1.1046 1.1031 1.1077 1.4264 1.4177 1.4215 1.4214 1.4092 1.4079 1.4204 1.0927 1.4117 1.094 1.1043 1.1033 1.1203 1.1047 1.1048 1.1203 1.4093 1.0946 1.4141 1.0951 1.4202 1.4395 1.4121 1.0953 1.0934 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">11 6 6 9 7 7 15 6 6 6 7 7 8 2 2 2 5 5 25 3 3 3 5 5 27 5 5 5 29 29 30 2 2 11 2 2 12 1 1 9 1 1 10 9 9 19 10 10 20 3 3 3 34 34 35 3 3 3 37 37 38 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">12 9 10 10 15 16 16 7 8 24 8 24 24 5 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 11 13 13 12 14 14 9 17 17 10 18 18 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 21 40 40 22 41 41 21 23 23 22 42 42 19 43 43 20 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">97.3169 119.1988 119.5675 119.4989 113.3664 112.0717 111.8227 108.2085 111.4453 108.4121 111.8743 108.4542 108.349 113.1729 111.2985 107.0705 110.4102 107.6073 106.961 113.6234 111.2733 107.4468 108.9701 108.461 106.7964 111.1804 109.9465 110.753 109.2518 108.0632 107.5499 120.4686 121.5438 117.9872 120.4137 121.7324 117.8413 119.0641 119.6278 121.1798 119.0013 119.4661 121.4792 120.8376 120.3055 118.8569 120.7939 119.9824 119.2155 109.3378 110.6815 113.0659 107.5163 108.0209 108.0339 109.7327 109.5992 113.5097 107.976 108.0468 107.8123 120.5686 119.3097 120.1107 120.004 119.4835 120.5066 120.345 119.5067 120.1469 120.5506 119.3068 120.1319 119.035 120.7699 120.195 119.268 120.0413 120.6881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8468</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">12 12 11 11 9 9 9 10 10 10 6 6 10 10 6 6 9 9 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 6 7 7 7 24 24 24 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 1 1 9 9 1 1 10 10 9 9 32 32 10 10 33 33 11 11 40 40 12 12 41 41 13 13 23 23 14 14 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">11 11 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">9 17 10 18 5 25 26 5 25 26 11 13 11 13 12 14 12 14 5 27 28 5 27 28 34 35 36 34 35 36 37 38 39 37 38 39 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 1 17 1 17 19 32 19 32 1 18 1 18 20 33 20 33 21 40 21 40 22 41 22 41 21 23 21 23 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-36.7638 147.3035 35.7935 -146.8235 61.3728 -63.6586 179.774 -133.7006 101.268 -15.2994 -156.3573 23.8962 38.7057 -141.0408 155.3982 -25.9181 -39.7208 138.963 -68.1196 55.3189 171.8971 164.1348 -72.4267 44.1515 179.4172 61.1606 -60.199 -52.7079 -170.9645 67.6759 -56.6334 -175.042 64.3607 174.8032 56.3946 -64.2026 -173.1323 -47.6225 68.7785 63.4596 -171.0306 -54.6296 -55.6991 69.8107 -173.7883 178.4855 53.7987 -62.1075 -58.366 176.9472 61.041 61.0793 -63.6075 -179.5137 -61.421 177.4614 58.7398 177.2824 56.1649 -62.5567 57.7752 -63.3423 177.9361 5.4033 -178.7292 -174.8414 1.0261 -179.2724 0.7945 0.9751 -178.9581 -3.5216 179.15 177.7443 0.416 178.9704 -2.0763 -2.3133 176.64 173.5697 -5.2259 -2.2748 178.9296 -175.5969 3.5281 1.7193 -179.1557 -1.7574 178.6859 178.1767 -1.38 2.0976 -179.0889 -176.8637 1.9498 1.4709 -178.4435 -179.7432 0.3424 -1.9582 178.6234 178.9259 -0.4925 0.5193 -179.5658 -179.9268 -0.0119 0.0766 179.4911 -178.7271</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.4607"
                                 y3="1.5817"
                                 z3="1.4400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.7495"
                                 y3="-0.2095"
                                 z3="-0.4383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.2170"
                                 y3="-3.0328"
                                 z3="0.5914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.9305"
                                 y3="3.3834"
                                 z3="-1.2438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1799"
                                 y3="-1.6876"
                                 z3="0.1120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.1590"
                                 y3="-1.2435"
                                 z3="-0.9505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.1989"
                                 y3="-2.7207"
                                 z3="-0.4058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4793"
                                 y3="-2.2291"
                                 z3="1.3634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1860"
                                 y3="1.0488"
                                 z3="-0.1069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.1303"
                                 y3="-0.5259"
                                 z3="-0.3767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.8763"
                                 y3="1.9591"
                                 z3="0.7176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.0131"
                                 y3="0.2283"
                                 z3="0.4214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0665"
                                 y3="1.4633"
                                 z3="-0.6106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6905"
                                 y3="-1.5792"
                                 z3="-1.1322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.9764"
                                 y3="-1.8325"
                                 z3="0.9447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.1168"
                                 y3="-4.0769"
                                 z3="0.0989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.3164"
                                 y3="3.2089"
                                 z3="1.0368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3830"
                                 y3="-0.0853"
                                 z3="0.4732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.6163"
                                 y3="2.7085"
                                 z3="-0.2942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0536"
                                 y3="-1.8835"
                                 z3="-1.0808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.9256"
                                 y3="3.5811"
                                 z3="0.5331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9001"
                                 y3="-1.1377"
                                 z3="-0.2747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.8930"
                                 y3="3.0809"
                                 z3="-0.8181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.7260"
                                 y3="-0.7965"
                                 z3="0.4260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.6564"
                                 y3="-0.9039"
                                 z3="-1.8673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.3314"
                                 y3="-2.1699"
                                 z3="-1.2529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.6599"
                                 y3="-2.3436"
                                 z3="-1.3287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.6554"
                                 y3="-3.6357"
                                 z3="-0.6763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.1882"
                                 y3="-1.4835"
                                 z3="1.8066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.1914"
                                 y3="-2.5056"
                                 z3="2.1473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.1189"
                                 y3="-3.1155"
                                 z3="1.1255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.6400"
                                 y3="0.8281"
                                 z3="-1.2815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.1175"
                                 y3="-2.1695"
                                 z3="-1.8393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8427"
                                 y3="-2.0988"
                                 z3="1.5628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.3952"
                                 y3="-1.1440"
                                 z3="1.5652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.3515"
                                 y3="-1.2983"
                                 z3="0.0641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.5565"
                                 y3="-4.9882"
                                 z3="-0.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.8467"
                                 y3="-4.3519"
                                 z3="0.8685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.6622"
                                 y3="-3.7631"
                                 z3="-0.7986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.8438"
                                 y3="3.9075"
                                 z3="1.6833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.0636"
                                 y3="0.4897"
                                 z3="1.0980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.4514"
                                 y3="-2.6947"
                                 z3="-1.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.3367"
                                 y3="4.5529"
                                 z3="0.7941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.9600"
                                 y3="-1.3690"
                                 z3="-0.2323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,15,16,20,22,14,18,21,17,13,23,7,6,5,19,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s19;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.108796 0.000000 7.365461 4.976387 0.000000 7.162147 5.954843 6.711532 0.000000 5.070096 2.492026 2.487803 5.926132 0.000000 4.534211 1.468631 3.863989 5.976491 1.538950 0.000000 6.605263 3.873015 1.458884 6.400056 1.540706 2.576822 0.000000 4.813695 2.972349 2.955828 7.085791 1.532992 2.535376 2.515703 0.000000 2.801989 1.417983 5.359803 4.867080 3.066184 2.466845 4.470595 3.653633 0.000000 2.802060 1.417925 5.984595 7.264144 3.542005 2.466798 4.853861 3.569153 2.516500 0.000000 1.781745 2.460693 6.456787 5.383405 4.230027 3.756468 5.711341 4.449239 1.408886 2.990858 0.000000 1.781680 2.460617 7.034047 7.806480 4.620352 3.756398 6.045313 4.372989 2.990788 1.408942 2.765740 0.000000 4.081681 2.475036 5.126828 3.505741 3.234684 2.875040 4.339370 4.227919 1.412190 3.772420 2.405079 4.385588 0.000000 4.081704 2.474885 6.323156 8.275113 4.066913 2.874954 5.073156 4.086321 3.772286 1.412107 4.385504 2.405161 4.862502 0.000000 7.303310 5.184684 1.463636 5.656611 2.921438 4.302470 2.402552 3.544335 5.170428 6.383188 6.162508 7.305741 4.663558 6.987505 0.000000 8.779625 6.239090 1.463674 7.582455 3.786068 4.979315 2.402570 4.271385 6.695464 7.201531 7.857934 8.335120 6.364082 7.354825 2.402586 0.000000 2.721833 3.748193 7.186245 4.823665 5.202872 4.898901 6.600605 5.505602 2.447669 4.385994 1.406192 4.066311 2.770101 5.767739 6.622109 8.579965 0.000000 2.721916 3.748144 8.152406 9.170292 5.800318 4.898787 7.144185 5.387977 4.386058 2.447676 4.066479 1.406291 5.768001 2.770127 8.553046 9.397849 5.263709 0.000000 4.571549 3.759322 6.025699 2.590898 4.436343 4.262952 5.461510 5.331069 2.457228 4.950269 2.792561 5.300455 1.397466 6.134749 5.265513 7.242146 2.399435 6.662269 0.000000 4.571583 3.759276 7.548428 9.566225 5.371282 4.262931 6.344311 5.161466 4.950272 2.457217 5.300477 2.792659 6.134948 1.397599 8.281676 8.541553 6.662089 2.399363 7.338458 0.000000 4.035727 4.256551 6.999828 3.496553 5.291615 5.105439 6.497346 5.886171 2.838626 5.199395 2.431413 5.173693 2.411012 6.517522 6.227669 8.307662 1.390975 6.451923 1.386695 7.566965 0.000000 4.035592 4.256266 8.380265 9.967898 6.117052 5.105134 7.274536 5.728217 5.199200 2.838397 5.173567 2.431312 6.517541 2.410925 8.986764 9.491204 6.451610 1.390788 7.566842 1.386570 7.540451 0.000000 6.000727 4.923290 6.282435 1.161522 5.151542 5.117882 5.857502 6.227438 3.757057 6.199789 4.221899 6.675006 2.448630 7.279469 5.331296 7.319336 3.709082 8.039431 1.429376 8.542220 2.438566 8.878304 0.000000 4.920619 2.686947 2.692856 5.011947 1.091275 2.133085 2.148970 2.117858 2.710140 3.948240 3.801359 4.848640 2.572193 4.748271 2.531135 4.072339 4.537367 6.150440 3.579909 6.070897 4.451460 6.671776 4.236025 0.000000 5.180034 2.121506 4.139335 5.430417 2.192229 1.096931 2.795720 3.496418 2.760740 3.182840 4.150620 4.470487 2.711294 3.492584 4.448825 5.090014 5.127890 5.616369 4.055303 4.874659 5.094076 5.784957 4.688479 2.532746 0.000000 5.085286 2.163689 4.091110 7.000215 2.092748 1.090942 2.724588 2.739665 3.419720 2.589692 4.607432 3.968143 3.945480 2.434923 4.847724 5.024987 5.845891 4.872416 5.339609 3.737167 6.151735 4.784907 6.177112 2.989620 1.719300 0.000000 7.020985 4.119612 2.114744 5.866870 2.167107 2.758216 1.098394 3.466342 4.593508 5.211176 5.933404 6.469965 4.188923 5.408299 2.676330 2.676738 6.729354 7.612437 5.261464 6.733812 6.447958 7.727788 5.453462 2.518861 2.525240 2.997298 0.000000 6.974401 4.192736 2.099797 7.400399 2.154672 2.834964 1.098084 2.742647 5.065522 4.908375 6.297162 6.158761 5.133315 4.829481 3.356518 2.618030 7.326067 7.098519 6.355816 5.985525 7.353738 7.026796 6.831140 3.046491 3.143122 2.535431 1.761865 0.000000 3.833289 2.641535 3.933501 7.067910 2.187470 2.789220 3.481899 1.094487 3.173961 3.074988 3.675717 3.581773 4.012575 3.860986 4.267150 5.308012 4.756852 4.618362 5.024186 4.841322 5.339712 5.162692 6.100540 2.458086 3.814030 3.138820 4.322216 3.767707 0.000000 5.526674 3.965412 2.608030 7.326838 2.193559 3.500730 2.753115 1.094549 4.428590 4.617735 5.123765 5.303844 4.834644 5.165509 3.107336 3.901652 6.013500 6.303523 5.773067 6.190126 6.302714 6.696537 6.549658 2.483887 4.355305 3.740718 3.776945 3.076547 1.750446 0.000000 5.258006 3.359756 3.379398 8.015418 2.180129 2.809162 2.805877 1.095511 4.343352 3.606711 5.146999 4.478074 5.038316 3.751074 4.295377 4.463110 6.328105 5.271637 6.240628 4.676264 6.803409 5.360236 7.158526 3.044785 3.801199 2.568288 3.786906 2.581711 1.769781 1.770011 0.000000 4.978977 2.738122 4.571787 3.431817 2.912436 2.567966 3.697729 4.205852 2.182354 4.106963 3.406953 4.991089 1.087423 4.956875 4.182526 5.665604 3.856193 6.339543 2.123965 6.309527 3.373744 6.902965 2.619133 2.358448 2.076163 3.588208 3.331982 4.504666 4.268744 4.803277 4.943618 0.000000 4.994306 2.770528 5.925410 8.232109 3.861690 2.613407 4.581490 4.123616 4.133928 2.200178 5.012350 3.415012 4.984455 1.084792 6.708192 6.801565 6.359489 3.850199 6.334310 2.098952 6.925182 3.354914 7.329029 4.667891 3.049106 1.879898 4.807762 4.211542 4.181552 5.191798 3.698561 4.838962 0.000000 8.179292 6.232701 2.111605 6.226044 3.961062 5.383796 3.354374 4.369897 6.163044 7.406646 7.063135 8.272350 5.627780 8.017613 1.097014 2.565699 7.420557 9.505522 6.080151 9.283271 6.976046 9.961038 6.024891 3.564003 5.542425 5.891055 3.631159 4.187423 5.074247 3.720097 5.083541 5.187878 7.747494 0.000000 6.460393 4.697429 2.132512 5.354846 2.704597 4.100200 2.793198 3.117794 4.519877 5.889327 5.347277 6.652653 4.117640 6.670915 1.094005 3.357476 5.744817 7.925510 4.632884 7.939320 5.430536 8.496898 4.876690 2.050552 4.397810 4.783483 3.217820 3.776214 3.607532 2.655095 4.053276 3.882474 6.559888 1.734043 0.000000 7.522870 5.240047 2.138604 4.879155 3.195762 4.313870 2.622540 4.189093 5.111460 6.542525 6.194159 7.529642 4.344293 7.148413 1.096141 2.788712 6.561272 8.827810 4.864581 8.502880 5.980409 9.259194 4.699244 2.697411 4.188033 4.942037 2.427767 3.644254 4.866157 3.972849 4.940978 3.699250 6.799256 1.768666 1.786510 0.000000 9.047707 6.439540 2.114513 8.452568 4.074897 5.121095 2.656359 4.397340 7.103003 7.232475 8.285354 8.407417 6.931458 7.185703 3.362652 1.095728 9.141796 9.351358 7.939011 8.272924 8.989170 9.292958 8.124831 4.608622 5.299233 4.929618 3.035637 2.394366 5.485248 4.120742 4.314222 6.229723 6.559961 3.591148 4.207786 3.779988 0.000000 9.430393 7.084113 2.114883 8.070694 4.595238 5.911467 3.360878 4.881126 7.446277 8.054026 8.520811 9.107941 7.091840 8.276476 2.666572 1.095748 9.157053 10.175829 7.850898 9.439709 8.855507 10.326572 7.868169 4.751362 6.077164 6.006179 3.693650 3.617146 5.870091 4.290148 5.123662 6.460482 7.784288 2.357653 3.589271 3.196366 1.755830 0.000000 9.182261 6.484164 2.134020 7.197642 4.154913 5.162390 2.703467 4.952177 6.865703 7.536280 8.106628 8.736699 6.346626 7.677428 2.690099 1.096101 8.761503 9.846793 7.170323 8.920634 8.347028 9.929994 7.069002 4.349900 5.036227 5.261247 2.511014 3.011982 5.959029 4.722932 5.194272 5.517790 7.041800 2.894596 3.748670 2.629834 1.777518 1.777624 0.000000 2.843045 4.632469 8.114808 5.624636 6.153819 5.871568 7.586527 6.285761 3.436522 5.055069 2.174832 4.453624 3.858152 6.437485 7.531763 9.532498 1.088189 5.471081 3.376418 7.174869 2.135480 6.763237 4.572083 5.505660 6.164976 6.768945 7.773307 8.289365 5.432117 6.744271 7.082312 4.943886 7.138694 8.272028 6.595508 7.530824 10.090291 10.062971 9.762887 0.000000 2.843328 4.632554 9.012934 9.734031 6.685366 5.871617 8.081583 6.179486 5.055231 3.436631 4.453911 2.175010 6.437805 3.858205 9.334758 10.302028 5.471170 1.088217 7.175121 3.376292 6.763607 2.135291 8.584477 6.942951 6.591929 5.915566 8.577232 8.081586 5.307086 7.014120 6.119500 7.121432 4.937467 10.249446 8.627778 9.638983 10.287940 11.032126 10.783069 5.461744 0.000000 5.657615 4.629423 8.005948 10.363066 5.995889 4.888711 6.772034 5.814982 5.890165 3.435070 6.340814 3.878724 6.991991 2.156240 8.870187 8.860166 7.704050 3.386192 8.242727 1.086232 8.556427 2.147357 9.383347 6.798139 5.415742 4.175583 7.128812 6.260475 5.641345 6.823070 5.180714 7.048200 2.397312 9.862850 8.633065 9.082738 8.472041 9.783415 9.218610 8.242644 4.272424 0.000000 4.864716 5.343360 7.817894 3.499795 6.279625 6.166754 7.422156 6.859647 3.925447 6.259798 3.410428 6.145066 3.404676 7.584960 6.911153 9.093168 2.144290 7.370946 2.159719 8.602199 1.086977 8.510167 2.681053 5.376163 6.109216 7.222798 7.336133 8.325672 6.307821 7.188511 7.812359 4.274838 8.003559 7.558310 6.106283 6.622572 9.840187 9.571891 9.096785 2.441679 7.587212 9.600510 0.000000 4.873225 5.341927 9.362908 11.019548 7.155293 6.162282 8.271931 6.689590 6.261035 3.924063 6.150005 3.415100 7.585297 3.397592 10.016597 10.439555 7.376856 2.152335 8.604078 2.149191 8.514741 1.085673 9.925743 7.735355 6.831273 5.776175 8.743833 7.957976 6.122410 7.622131 6.245985 7.980481 4.241233 10.975123 9.528977 10.316001 10.181907 11.264733 10.903373 7.595161 2.455198 2.477944 9.453265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2732440 0.1903538 0.1258891</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6387.2697 -4400.7205 -864.0951 -138.7975 202.7949 23.8673 159.3296 76.3369 -40.6502 -2020.5658 -1284.2097 -917.3659 132.8120 126.5351 47.2276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.417573"
                                 y3="1.269144"
                                 z3="1.79171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.77926"
                                 y3="-0.32826"
                                 z3="-0.243234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.41961"
                                 y3="-3.029615"
                                 z3="0.56322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.666007"
                                 y3="3.515776"
                                 z3="-1.505315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.275847"
                                 y3="-1.693092"
                                 z3="0.340589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.150482"
                                 y3="-1.395175"
                                 z3="-0.687934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.27275"
                                 y3="-2.689062"
                                 z3="-0.306797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.700572"
                                 y3="-2.234997"
                                 z3="1.664446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.272199"
                                 y3="0.979472"
                                 z3="-0.00561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.192271"
                                 y3="-0.524651"
                                 z3="-0.368967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.95959"
                                 y3="1.874244"
                                 z3="0.86708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.094524"
                                 y3="0.179252"
                                 z3="0.474384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.918179"
                                 y3="1.437212"
                                 z3="-0.624734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.741588"
                                 y3="-1.397747"
                                 z3="-1.346826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.341576"
                                 y3="-1.897119"
                                 z3="0.78748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.133847"
                                 y3="-4.23456"
                                 z3="0.093881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.485178"
                                 y3="3.18193"
                                 z3="1.092524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.48813"
                                 y3="0.016661"
                                 z3="0.358334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.419295"
                                 y3="2.740633"
                                 z3="-0.364834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.136687"
                                 y3="-1.593143"
                                 z3="-1.439197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.712336"
                                 y3="3.622937"
                                 z3="0.494597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.017836"
                                 y3="-0.889793"
                                 z3="-0.588934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.645786"
                                 y3="3.165753"
                                 z3="-0.986967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.812957"
                                 y3="-0.748867"
                                 z3="0.554566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.587315"
                                 y3="-1.16119"
                                 z3="-1.684193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.445841"
                                 y3="-2.315832"
                                 z3="-0.806172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.618361"
                                 y3="-2.271598"
                                 z3="-1.293346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.732672"
                                 y3="-3.631862"
                                 z3="-0.529284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.029844"
                                 y3="-1.49724"
                                 z3="2.139776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.521606"
                                 y3="-2.480565"
                                 z3="2.358958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.121688"
                                 y3="-3.163192"
                                 z3="1.490084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.465826"
                                 y3="0.789297"
                                 z3="-1.313341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.08226"
                                 y3="-1.914584"
                                 z3="-2.050415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.163198"
                                 y3="-2.220299"
                                 z3="1.450715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.820013"
                                 y3="-1.063122"
                                 z3="1.287117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.794249"
                                 y3="-1.5055"
                                 z3="-0.15951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.429754"
                                 y3="-5.083151"
                                 z3="0.027047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.92353"
                                 y3="-4.50299"
                                 z3="0.818346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.617715"
                                 y3="-4.1053"
                                 z3="-0.908256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.046462"
                                 y3="3.848869"
                                 z3="1.754561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.15377"
                                 y3="0.585788"
                                 z3="1.01581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.532742"
                                 y3="-2.283054"
                                 z3="-2.192101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.096633"
                                 y3="4.628244"
                                 z3="0.687351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.100237"
                                 y3="-1.033353"
                                 z3="-0.664209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,15,16,20,22,14,18,21,17,13,23,7,6,5,19,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s19;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.062150 0.000000 7.352634 5.057489 0.000000 7.275141 6.010811 6.868893 0.000000 4.951964 2.535169 2.536055 6.021007 0.000000 4.454451 1.483404 3.863156 6.094626 1.553402 0.000000 6.486159 3.859040 1.479255 6.471292 1.550768 2.514643 0.000000 4.692337 3.076490 3.039290 7.205038 1.541818 2.557654 2.561976 0.000000 2.813698 1.422582 5.479580 4.918477 3.107877 2.506626 4.475000 3.750757 0.000000 2.817265 1.432124 6.215869 7.206646 3.727810 2.519533 4.962354 3.927925 2.465987 0.000000 1.829427 2.473124 6.581607 5.451516 4.242671 3.786744 5.713998 4.503087 1.426433 2.966819 0.000000 1.838878 2.476488 7.262138 7.794637 4.756439 3.789442 6.135560 4.652698 2.972585 1.421541 2.754116 0.000000 4.122462 2.478656 5.255563 3.556178 3.295236 2.935263 4.354548 4.332761 1.417689 3.686357 2.437729 4.346528 0.000000 4.131308 2.492479 6.653693 8.076206 4.367423 2.966179 5.281358 4.649432 3.680749 1.421357 4.333916 2.434809 4.685329 0.000000 7.531255 5.454049 1.477451 5.917156 3.104840 4.471472 2.470761 3.760338 5.494606 6.775854 6.506295 7.726896 4.983148 7.414570 0.000000 8.723216 6.285813 1.477264 7.927421 3.832504 4.953841 2.452099 4.272272 6.827098 7.348294 7.991147 8.477963 6.559416 7.575933 2.447011 0.000000 2.807448 3.767249 7.356005 4.908416 5.237600 4.952170 6.635723 5.574603 2.470239 4.334612 1.409232 4.025775 2.821777 5.658203 7.013369 8.794146 0.000000 2.812559 3.773138 8.476681 9.066804 6.012238 4.960311 7.312512 5.805043 4.339762 2.468391 4.019955 1.407850 5.675612 2.821087 9.044912 9.616720 5.155734 0.000000 4.640853 3.777107 6.177241 2.636144 4.491783 4.338109 5.496667 5.421387 2.468174 4.868830 2.815552 5.257330 1.420412 5.950080 5.601455 7.498835 2.438371 6.545278 0.000000 4.646160 3.781875 7.948003 9.326707 5.698523 4.356996 6.600322 5.783050 4.858785 2.463296 5.237905 2.808787 5.949629 1.411741 8.771057 8.816414 6.522612 2.438463 7.127750 0.000000 4.125430 4.287332 7.182652 3.568655 5.348030 5.186088 6.551218 5.973615 2.864860 5.136630 2.447857 5.133377 2.464278 6.366137 6.612729 8.579486 1.409270 6.329980 1.420167 7.379708 0.000000 4.133986 4.289563 8.780477 9.780486 6.412468 5.193912 7.514626 6.291859 5.133759 2.857539 5.121449 2.443897 6.375932 2.452289 9.513560 9.767651 6.320698 1.414059 7.393705 1.412116 7.373849 0.000000 6.079126 4.948960 6.433076 1.196683 5.219915 5.207497 5.905985 6.323128 3.775914 6.116192 4.254905 6.633694 2.470565 7.069571 5.626459 7.625431 3.758653 7.913240 1.439464 8.297804 2.478362 8.679688 0.000000 4.847709 2.744628 2.789842 5.085674 1.107174 2.173785 2.172030 2.162827 2.765651 4.116435 3.829542 4.995118 2.640136 4.977974 2.786870 4.212935 4.584974 6.350452 3.629996 6.331364 4.508617 6.927279 4.288843 0.000000 5.197863 2.153523 4.069861 5.602173 2.203800 1.112701 2.659380 3.518419 2.852865 3.140239 4.256262 4.473497 2.825530 3.354307 4.554693 5.018469 5.265272 5.596373 4.202038 4.750032 5.258386 5.717602 4.842093 2.585391 0.000000 4.846522 2.092489 4.162503 7.169640 2.160342 1.103264 2.789159 2.724840 3.395597 2.539587 4.540975 3.857563 3.997351 2.530937 5.063043 5.046301 5.816527 4.810063 5.407527 3.813837 6.188890 4.794155 6.295921 3.067435 1.780879 0.000000 6.885859 4.052546 2.159497 5.885252 2.192432 2.687949 1.125612 3.525307 4.536856 5.200816 5.887035 6.462862 4.134361 5.430979 2.727552 2.841534 6.713069 7.646332 5.236636 6.790600 6.447885 7.792117 5.446045 2.526295 2.347534 3.103003 0.000000 6.828719 4.159977 2.098101 7.468544 2.173522 2.744315 1.109079 2.798020 5.055506 5.008557 6.286121 6.231674 5.134981 5.067411 3.398467 2.552885 7.346896 7.266221 6.382315 6.279625 7.397400 7.286416 6.873924 3.081045 2.958019 2.560180 1.794033 0.000000 3.709971 2.774869 4.040323 7.186006 2.197261 2.832122 3.526583 1.104581 3.290594 3.489630 3.737063 3.917375 4.128276 4.455012 4.536479 5.340548 4.822511 5.086996 5.114999 5.493472 5.421127 5.770089 6.193801 2.500489 3.878974 3.094346 4.368796 3.818391 0.000000 5.468018 4.086294 2.669934 7.448970 2.180441 3.513061 2.777398 1.103062 4.558593 5.006002 5.229378 5.651097 4.961403 5.751535 3.280577 3.876967 6.139616 6.808492 5.889857 6.872393 6.433000 7.347443 6.658821 2.517835 4.354390 3.730420 3.819144 3.116404 1.800089 0.000000 5.117072 3.442809 3.428295 8.132848 2.194223 2.805437 2.842648 1.107725 4.421980 3.971445 5.189707 4.748431 5.125483 4.400365 4.461395 4.381168 6.386463 5.713384 6.322946 5.401806 6.884141 5.992109 7.249993 3.092661 3.781647 2.512549 3.843930 2.625408 1.790511 1.783449 0.000000 4.995236 2.726623 4.682184 3.508751 2.988952 2.625487 3.709884 4.312678 2.183360 3.999997 3.437148 4.936082 1.092653 4.742006 4.460966 5.859842 3.913987 6.232259 2.170148 6.089336 3.444692 6.736615 2.673269 2.444489 2.171108 3.681510 3.270752 4.498067 4.383413 4.917407 5.028724 0.000000 5.001048 2.734984 6.192330 7.926444 4.128297 2.666698 4.754590 4.652635 3.979084 2.184327 4.911963 3.432701 4.719082 1.094016 7.022793 6.972824 6.197031 3.914076 6.064084 2.167391 6.704550 3.435655 7.021051 4.828824 2.797919 2.094518 4.774563 4.451583 4.710930 5.722827 4.353337 4.521412 0.000000 8.352280 6.462359 2.117248 6.624368 4.076987 5.511984 3.415155 4.467766 6.473249 7.764625 7.388805 8.654539 5.975372 8.425466 1.104259 2.637767 7.824099 9.967218 6.474865 9.758729 7.407276 10.468231 6.425668 3.767268 5.646951 6.046816 3.742820 4.204928 5.229621 3.762159 5.129076 5.510738 8.052828 0.000000 6.678440 4.902582 2.133412 5.365417 2.786675 4.180496 2.752866 3.353592 4.752845 6.259403 5.625758 7.072118 4.281062 7.078436 1.103276 3.402988 6.049215 8.429343 4.791758 8.427503 5.678459 9.036437 4.943041 2.159551 4.391883 4.914128 3.092438 3.775544 3.909075 2.905282 4.257828 3.966868 6.833809 1.780440 0.000000 7.969711 5.697096 2.175982 5.319524 3.558714 4.675037 2.789350 4.540614 5.645146 7.058145 6.751535 8.091536 4.888754 7.629559 1.120298 2.819238 7.170212 9.420600 5.427902 9.022578 6.587165 9.840758 5.207801 3.157610 4.487928 5.341662 2.570404 3.745851 5.290211 4.243068 5.225124 4.204263 7.143476 1.799968 1.799323 0.000000 8.812317 6.355929 2.122404 8.737591 4.028663 4.986581 2.679883 4.271006 7.103585 7.248719 8.269060 8.393997 7.017690 7.318141 3.400071 1.104682 9.207253 9.423944 8.087467 8.460559 9.132302 9.451214 8.347889 4.656000 5.137079 4.834516 3.210394 2.301267 5.374176 3.981494 4.095121 6.335559 6.688644 3.636975 4.230924 3.833567 0.000000 9.389183 7.146827 2.120778 8.442829 4.629187 5.891466 3.403369 4.867551 7.598151 8.238418 8.676554 9.291442 7.308305 8.548950 2.670241 1.104764 9.401451 10.450752 8.133243 9.780146 9.158038 10.670819 8.201030 4.882488 6.019392 6.021035 3.840854 3.571631 5.893121 4.246972 5.030306 6.671440 8.000671 2.380758 3.642827 3.155608 1.787208 0.000000 9.255795 6.620847 2.181237 7.703443 4.306558 5.229674 2.804700 5.045873 7.112028 7.712833 8.367383 8.930157 6.669812 7.853823 2.797827 1.120318 9.118462 10.075278 7.575751 9.123179 8.771866 10.162937 7.534117 4.612175 5.051137 5.371425 2.740105 2.948090 6.094344 4.785430 5.182070 5.835716 7.140968 3.068473 3.835471 2.711226 1.800621 1.798008 0.000000 2.921696 4.637994 8.287257 5.739782 6.172987 5.907492 7.616490 6.330377 3.454146 4.994990 2.166636 4.393120 3.916241 6.326060 7.936157 9.743474 1.094596 5.336698 3.435110 7.026029 2.175299 6.612012 4.649227 5.545759 6.292452 6.702361 7.757628 8.300655 5.466965 6.857259 7.113615 5.008452 6.983417 8.688326 6.930277 8.151493 10.139122 10.308776 10.121378 0.000000 2.925025 4.642954 9.315515 9.629609 6.854867 5.912872 8.223572 6.530764 5.002802 3.452703 4.390147 2.167697 6.347037 3.916004 9.817259 10.504549 5.342434 1.095106 7.053703 3.436461 6.626246 2.184267 8.455792 7.108400 6.580427 5.822682 8.596679 8.221860 5.698436 7.467745 6.489241 7.020357 5.008770 10.700613 9.128051 10.233179 10.333993 11.290998 11.008645 5.297493 0.000000 5.741323 4.659177 8.449204 10.065664 6.364140 4.998344 7.073467 6.500988 5.794570 3.448711 6.277670 3.904045 6.783035 2.169445 9.369118 9.172996 7.552323 3.434442 8.000193 1.095308 8.343256 2.178677 9.092475 7.082783 5.266074 4.315627 7.207369 6.621152 6.340336 7.576693 5.999738 6.796645 2.482078 10.357862 9.130264 9.577515 8.727342 10.169169 9.418052 8.082745 4.348175 0.000000 4.985259 5.380696 8.003401 3.556269 6.333376 6.250455 7.477603 6.943749 3.958211 6.203630 3.441637 6.115937 3.454865 7.428485 7.288350 9.387554 2.181310 7.250140 2.185012 8.403304 1.093380 8.334528 2.709630 5.426239 6.277035 7.268427 7.338027 8.373416 6.385070 7.315055 7.893121 4.344719 7.772343 8.001388 6.337836 7.211959 10.009528 9.901602 9.550852 2.517780 7.450965 9.367345 0.000000 4.989493 5.383974 9.804036 10.806551 7.473386 6.261228 8.542601 7.288181 6.200907 3.951980 6.101248 3.435276 7.440660 3.446632 10.577569 10.749833 7.237653 2.178764 8.418787 2.183919 8.332768 1.094472 9.707192 8.011554 6.766097 5.799750 8.828534 8.253782 6.756880 8.326251 6.920227 7.809529 4.340769 11.521576 10.110387 10.916386 10.377833 11.651600 11.152171 7.431500 2.517912 2.520564 9.256097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2688997 0.1783789 0.1243469</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= 268 268 268 269 270 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 17020 NPrTT= 85623 LenC2= 14791 LenP2D= 45919.</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= 280 RedAO= T EigKep= 4.78D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 267 268 268 268 268 MxSgAt= 44 MxSgA2= 44.</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">-1297.13540435009</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.18961679466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054212444566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.45572642976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266109635099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.45321826413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002508165635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.56448720683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111268942702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57145009950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006962892674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57402603480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002575935300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57415655242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130517623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57418377975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027227321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409080398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000092975765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409102138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409108866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409152720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000438541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409159233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409159560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409159590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409159597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.57409159595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1297.57409160</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">1.293070943313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.049546735870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.451392574259e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785189108.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257758 IEndB=      257758 NGot=  4160749568 MDV=  3386654341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3386654341 LenY=  3386575500</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=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.05036217e+00 -1.24564515e+00 -6.86401876e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 7 7 7 6 6 6 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008135317 0.010707365 0.023149301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004557657 -0.011588101 -0.005326372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002264390 -0.002586468 0.006255251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068567004 0.020049607 -0.028105823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650413 0.000255271 0.011412209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015969168 -0.009044231 -0.001883603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017424702 0.004642853 0.000034706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004443187 0.001740548 0.003606850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003849115 -0.005514325 -0.006767658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001435052 0.004458903 -0.001569376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002152399 0.010761661 0.002026753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012221133 -0.007407292 -0.003976396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108871 -0.015910011 -0.009247438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001458790 -0.004765800 -0.009160163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005875413 -0.000737865 0.015251251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939557 -0.008162926 0.006441290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006444537 -0.000944425 0.001611144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406532 0.009637103 0.005504527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012637267 -0.000658882 -0.006299998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001926627 -0.006115692 -0.004776856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002195473 0.019628095 0.012240567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016168294 -0.003901226 0.002297880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060642984 -0.018897365 0.024149307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006390947 0.007162335 0.001288039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006177414 0.004678470 -0.005651339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013429272 0.000607200 0.000348187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006902559 0.006279986 -0.014589239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002095991 -0.007353269 -0.000498191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005875317 0.005112944 0.000858151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006525836 -0.003184263 0.000199689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961384 -0.006606188 -0.001087348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000188179 -0.003840749 -0.001599937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007865212 -0.000301900 -0.000982618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004535473 -0.004045086 0.001542988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005541562 0.004351103 0.000664774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004627601 0.008481488 -0.011036594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004599554 -0.003956917 -0.002357826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004063965 0.000510608 0.004319163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008371217 0.002210619 -0.012321713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005064924 0.000766418 0.002422731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368582 0.005286157 0.003654210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696050 -0.004651208 -0.003667477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003178572 0.003557317 0.000408617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006145524 -0.000711861 0.001218380</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068567004</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011219222</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59484834222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59490372929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055387067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59490279952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000929769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521752627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314726748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521552163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002004642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521830515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002783526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521824754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521841306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521841640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521841667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521841672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59521841674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1297.59521842</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291798672991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.992323116282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.423683468264e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785189108.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257758 IEndB=      257758 NGot=  4160749568 MDV=  3386654341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3386654341 LenY=  3386575500</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=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="280">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V 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="280">-88.111778 -14.049212 -14.017520 -13.992983 -9.975429 -9.967931 -9.959049 -9.958314 -9.950644 -9.950028 -9.947566 -9.933975 -9.931340 -9.930903 -9.925757 -9.922245 -9.920326 -9.919077 -9.915893 -9.912908 -9.911629 -9.911037 -9.876016 -7.713179 -5.736173 -5.731634 -5.722273 -0.900843 -0.839691 -0.839317 -0.806296 -0.794902 -0.753646 -0.731045 -0.711115 -0.706618 -0.680201 -0.654873 -0.638445 -0.633880 -0.623078 -0.593786 -0.574863 -0.564672 -0.547577 -0.540524 -0.516968 -0.502841 -0.481684 -0.456993 -0.448301 -0.443647 -0.435703 -0.431398 -0.421910 -0.415044 -0.407580 -0.405932 -0.400420 -0.395028 -0.381751 -0.375069 -0.366883 -0.356692 -0.353144 -0.348324 -0.347765 -0.334413 -0.333262 -0.328089 -0.325879 -0.323673 -0.323021 -0.309330 -0.303701 -0.302689 -0.297797 -0.294802 -0.290954 -0.279691 -0.269072 -0.246765 -0.241883 -0.214279 -0.178510 -0.163376 -0.085189 -0.060338 -0.051647 -0.040463 -0.016595 -0.007826 0.016818 0.026732 0.060502 0.068914 0.078487 0.081345 0.088740 0.092400 0.093911 0.102335 0.106105 0.110019 0.111961 0.117581 0.123296 0.124464 0.130013 0.138169 0.142507 0.145910 0.151644 0.153377 0.158185 0.168061 0.176424 0.178813 0.181564 0.183862 0.191529 0.195536 0.200934 0.206957 0.216100 0.218798 0.223046 0.228055 0.233510 0.234640 0.245934 0.247535 0.252169 0.256281 0.261000 0.262197 0.272542 0.274240 0.277937 0.288617 0.295102 0.299901 0.303589 0.315518 0.319098 0.322015 0.325261 0.332123 0.334654 0.338780 0.344566 0.347156 0.354100 0.361914 0.363161 0.364884 0.366934 0.374496 0.375133 0.381605 0.384318 0.390642 0.390850 0.401388 0.404074 0.409647 0.413642 0.421684 0.428965 0.430094 0.441019 0.447058 0.451409 0.460010 0.466781 0.468881 0.473066 0.486484 0.492203 0.501594 0.503854 0.514782 0.539083 0.545419 0.556963 0.566687 0.577197 0.584962 0.590731 0.606399 0.617611 0.621343 0.635184 0.637250 0.651021 0.660331 0.672549 0.685692 0.696402 0.713609 0.723723 0.752782 0.766088 0.773593 0.802180 0.819995 0.827852 0.838518 0.851709 0.865457 0.867275 0.904064 0.916120 0.923674 0.935091 0.944040 0.952559 0.973069 0.976541 0.986309 0.991519 0.993967 1.008066 1.030270 1.039707 1.049906 1.061113 1.074731 1.085636 1.104978 1.117809 1.121594 1.127515 1.136947 1.149714 1.159720 1.174256 1.180047 1.188280 1.223957 1.241742 1.247837 1.277995 1.294865 1.309307 1.337087 1.348728 1.364318 1.402547 1.459030 1.464639 1.526681 1.590235 5.119369 5.147779 5.247404 7.497884 22.259780 22.321843 22.491504 22.518196 22.541195 22.546541 22.557518 22.576302 22.592110 22.616459 22.628288 22.645909 22.651551 22.666147 22.680417 22.689076 22.703016 22.765559 22.772604 31.481448 31.533385 31.568524 191.766181</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">121.095909 22.046348 22.048181 22.049970 15.955282 15.955776 15.953813 15.955117 15.947432 15.953897 15.957711 15.953194 15.954323 15.954932 15.958267 15.954871 15.954595 15.955807 15.956059 15.957710 15.957871 15.957663 15.956639 18.392334 17.452592 17.459657 17.472868 1.789743 2.105131 1.800597 1.608495 1.606609 1.720813 1.513853 1.657830 1.688786 1.679840 1.848895 1.414702 1.557498 1.397330 1.633694 1.612181 1.492770 1.481103 1.583251 1.407308 1.314700 1.282998 1.440589 1.446389 1.275339 1.193495 1.267950 1.064247 1.299503 1.388801 1.307494 1.263398 1.218770 1.140974 1.396781 1.152164 1.148569 1.173428 1.240483 1.129773 1.265163 1.353777 1.445164 1.178522 1.236325 1.378728 1.323625 1.722167 1.824222 1.514720 1.338722 1.198782 1.302300 1.463015 1.200751 1.292691 1.566363 1.713903 1.665311 1.588382 1.473004 1.442564 1.615987 1.874275 1.961566 2.376743 1.863854 1.227736 1.497754 1.547828 1.281138 1.578707 1.456804 1.464998 1.275248 1.266102 1.389353 1.318106 1.232417 1.228332 1.261683 1.235229 1.275047 1.070672 1.521146 1.225234 1.284467 1.314078 1.351719 1.251383 1.429225 1.236247 1.252966 1.593452 1.151557 1.207211 1.507351 1.440756 1.431408 1.854432 1.415685 1.399607 1.508234 1.229261 1.604930 1.374896 1.427121 1.425074 1.495536 1.375105 1.679251 1.484780 1.254757 1.516380 1.549869 1.562342 1.640396 1.506225 1.618035 1.331105 1.384639 1.653721 1.543592 1.614228 1.777824 1.892973 2.182284 1.845044 1.656215 1.839389 2.141921 1.955281 1.813044 1.982967 1.939499 1.882653 1.809027 1.997921 1.914974 1.768415 1.722191 1.837296 2.101627 2.012641 1.801487 2.122322 1.946297 2.239393 2.031718 1.980897 2.155509 2.122793 2.182443 2.060946 2.209348 2.045552 2.116873 2.116218 1.971020 2.364659 2.099306 2.909361 3.221501 2.612840 2.087670 2.177951 2.075757 2.241530 2.284969 2.297656 2.120563 2.172659 2.405683 2.186977 2.294152 2.322394 2.347386 2.364000 2.882513 2.719492 2.489940 3.394518 2.871305 3.027146 2.801852 2.941435 2.837140 2.979945 3.035286 2.927861 2.964766 2.981398 2.889553 3.007025 2.863066 2.909532 2.804033 2.727170 2.686902 2.922796 3.080923 2.705219 2.777738 2.677827 2.961004 2.738444 2.722743 2.697518 2.743316 2.659707 2.670021 2.855420 2.869211 2.839890 2.915045 2.844929 2.863264 2.808150 3.075703 3.497320 2.985068 3.150166 2.955319 3.149593 3.675082 4.196163 13.849773 13.868488 13.872669 29.818880 57.409681 57.409848 57.404313 57.413308 57.406015 57.393696 57.406641 57.406869 57.397188 57.403824 57.404332 57.394786 57.396914 57.395390 57.397416 57.386082 57.396447 57.382402 57.384908 80.059471 80.071951 80.070015 495.348715</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.291798672991D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5719.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 22:57:57 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S N N N C C C 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.266021 -0.260091 -0.046873 -0.003169 -0.031835 -0.502852 -0.421456 -0.732990 0.596707 0.583898 -0.443115 -0.389744 -0.524743 -0.353596 -0.662060 -0.636236 -0.275520 -0.282753 0.452299 -0.256721 -0.427247 -0.246051 -0.286215 0.256856 0.229150 0.226962 0.188224 0.220138 0.231090 0.256481 0.199719 0.278193 0.230408 0.224774 0.240640 0.202964 0.229168 0.230740 0.193104 0.255226 0.247896 0.236280 0.266631 0.239697</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="81">-9.96793 -9.95905 -9.95831 -9.95064 -9.95003 -9.94757 -9.93398 -9.93134 -9.93090 -9.92576 -9.92225 -9.92033 -9.91908 -9.91589 -9.91291 -9.91163 -9.91104 -9.87602 -7.71318 -5.73617 -5.73163 -5.72227 -0.90084 -0.83969 -0.83932 -0.80630 -0.79490 -0.75365 -0.73104 -0.71112 -0.70662 -0.68020 -0.65487 -0.63844 -0.63388 -0.62308 -0.59379 -0.57486 -0.56467 -0.54758 -0.54052 -0.51697 -0.50284 -0.48168 -0.45699 -0.44830 -0.44365 -0.43570 -0.43140 -0.42191 -0.41504 -0.40758 -0.40593 -0.40042 -0.39503 -0.38175 -0.37507 -0.36688 -0.35669 -0.35314 -0.34832 -0.34777 -0.33441 -0.33326 -0.32809 -0.32588 -0.32367 -0.32302 -0.30933 -0.30370 -0.30269 -0.29780 -0.29480 -0.29095 -0.27969 -0.26907 -0.24676 -0.24188 -0.21428 -0.17851 -0.16338</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.08519 -0.06034 -0.05165 -0.04046 -0.01660 -0.00783 0.01682 0.02673 0.06050 0.06891 0.07849 0.08134 0.08874 0.09240 0.09391 0.10234 0.10610 0.11002 0.11196 0.11758 0.12330 0.12446 0.13001 0.13817 0.14251 0.14591 0.15164 0.15338 0.15818 0.16806 0.17642 0.17881 0.18156 0.18386 0.19153 0.19554 0.20093 0.20696 0.21610 0.21880 0.22305 0.22806 0.23351 0.23464 0.24593 0.24754 0.25217 0.25628 0.26100 0.26220 0.27254 0.27424 0.27794 0.28862 0.29510 0.29990 0.30359 0.31552 0.31910 0.32202 0.32526 0.33212 0.33465 0.33878 0.34457 0.34716 0.35410 0.36191 0.36316 0.36488 0.36693 0.37450 0.37513 0.38161 0.38432 0.39064 0.39085 0.40139 0.40407 0.40965 0.41364 0.42168 0.42897 0.43009 0.44102 0.44706 0.45141 0.46001 0.46678 0.46888 0.47307 0.48648 0.49220 0.50159 0.50385 0.51478 0.53908 0.54542 0.55696 0.56669 0.57720 0.58496 0.59073 0.60640 0.61761 0.62134 0.63518 0.63725 0.65102 0.66033 0.67255 0.68569 0.69640 0.71361 0.72372 0.75278 0.76609 0.77359 0.80218 0.81999 0.82785 0.83852 0.85171 0.86546 0.86727 0.90406 0.91612 0.92367 0.93509 0.94404 0.95256 0.97307 0.97654 0.98631 0.99152 0.99397 1.00807 1.03027 1.03971 1.04991 1.06111 1.07473 1.08564 1.10498 1.11781 1.12159 1.12752 1.13695 1.14971 1.15972 1.17426 1.18005 1.18828 1.22396 1.24174 1.24784 1.27800 1.29486 1.30931 1.33709 1.34873 1.36432 1.40255 1.45903 1.46464 1.52668 1.59024 5.11937 5.14778 5.24740 7.49788 22.25978 22.32184 22.49150 22.51820 22.54120 22.54654 22.55752 22.57630 22.59211 22.61646 22.62829 22.64591 22.65155 22.66615 22.68042 22.68908 22.70302 22.76556 22.77260 31.48145 31.53338 31.56852 191.76618</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">0.74105 1.22732 0.97832 1.00675 1.08102 0.88195 1.79625 1.80236 1.79666 0.21097 0.21007 0.21129 0.67516 0.75261 0.67591 0.48648 0.65992 0.55928 1.15909 0.83112 0.80304 0.77827 0.93928 0.95240 1.20265 0.07622 0.10965 0.43094 1.15938 0.83094 0.83059 0.73735 0.93952 0.91266 1.15916 0.11563 0.05090 0.35228 1.16045 0.82963 0.95242 0.76689 1.00005 0.83281 0.86994 0.17986 0.21667 0.21676 1.17432 0.81404 0.72330 0.57324 0.85870 0.90034 0.85668 0.04934 0.12302 -0.02616 1.17432 0.81413 0.72798 0.69056 0.87467 0.84587 0.91081 0.11116 0.15419 0.15123 1.17437 0.81414 0.72925 0.64320 0.84023 0.91701 0.86093 0.06964 0.17267 0.14510 1.17424 0.81431 0.72302 0.70684 0.92109 0.90893 0.87965 0.21442 0.20234 0.16768 1.17435 0.81394 0.76157 0.30942 0.89377 0.82717 0.85969 -0.13188 -0.00837 -0.03095 1.17437 0.81396 0.76246 0.31363 0.81795 0.87077 0.88498 -0.03083 0.00531 -0.10914 1.17439 0.81385 0.73964 0.67992 0.83178 0.92281 0.82824 0.12694 0.13842 0.13432 1.17438 0.81387 0.73840 0.66963 0.93063 0.83482 0.82147 0.09288 0.18797 0.08854 1.17431 0.81392 0.74697 0.57675 0.88919 0.90176 0.83926 0.20015 0.12181 0.23442 1.17434 0.81409 0.74994 0.53069 0.92780 0.84938 0.85144 0.04580 0.20632 0.18134 1.17429 0.81434 0.73309 0.69471 0.88328 0.86054 0.93278 0.17349 0.14486 0.21682 1.17431 0.81432 0.73466 0.68307 0.91116 0.83860 0.92179 0.20140 0.12700 0.20892 1.17437 0.81405 0.75331 0.53629 0.88515 0.89669 0.83876 0.06374 0.06087 0.22606 1.17438 0.81407 0.75398 0.53662 0.91038 0.84575 0.85911 0.04080 0.14459 0.18386 1.17429 0.81404 0.75346 0.39731 0.85614 0.91650 0.85857 -0.02405 -0.22681 0.04632 1.17441 0.81413 0.75459 0.53412 0.91102 0.83614 0.85829 -0.00302 0.19239 0.16486 1.17438 0.81404 0.75192 0.57410 0.87165 0.92052 0.81978 0.13938 0.18412 0.16458 1.17440 0.81418 0.75371 0.52878 0.93858 0.82881 0.84309 0.14905 0.12662 0.09411 1.17459 0.81360 0.78645 0.34400 0.91002 0.79955 0.81930 0.16180 0.25107 0.21462 0.51876 0.23719 0.51458 0.27501 0.51473 0.25814 0.51060 0.31157 0.51543 0.27857 0.50965 0.25937 0.50745 0.24461 0.51009 0.29898 0.51479 0.20778 0.51673 0.23866 0.51294 0.26494 0.51511 0.25235 0.50802 0.29906 0.51387 0.26097 0.51310 0.26330 0.50890 0.30281 0.51281 0.23162 0.51374 0.23693 0.51542 0.25407 0.51264 0.22471 0.51493 0.24988</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S N N N C C C 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.246608 -0.282645 -0.088419 -0.025469 -0.046819 -0.454935 -0.366537 -0.712514 0.531287 0.496542 -0.390301 -0.352569 -0.498547 -0.331132 -0.628219 -0.615209 -0.249296 -0.263530 0.434224 -0.236929 -0.414476 -0.251330 -0.275000 0.244056 0.210412 0.227129 0.177828 0.206008 0.230978 0.247945 0.190926 0.277431 0.244610 0.222116 0.232545 0.192927 0.225163 0.223604 0.188287 0.255567 0.249327 0.230510 0.262650 0.235194</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">-1.04463634e+00 -1.29231749e+00 -6.88452195e-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">-2.6552 -3.2847 -0.1750</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2273</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.2024 -143.9701 -148.3738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.9029 7.2662 16.7682</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0203 2.2120 -2.1917 -13.9029 7.2662 16.7682</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-83.1835 6.9106 -47.0259 -29.6170 -88.0976 15.8297 -5.5240 -4.1315 10.3972 15.4896</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6399.2461 -4394.3972 -1072.5921 15.3003 217.1694 114.1128 192.8631 58.5714 22.4226 -2065.7580 -1349.2120 -969.0129 165.2066 125.3843 90.9507</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">-1297.5952184</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.17E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.129E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0150973,1.6445724,-1.6294751,-10.3364324,5.4022193,12.4667627</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0446363 -1.2923175 -0.0688452</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="-2.41757338"
                        y3="1.26914402"
                        z3="1.79170955">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008129 -0.000006403 0.000012534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000054366 0.000045131 0.000055747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001526 -0.000022284 0.000001493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000122654 -0.000022907 0.000070255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000683 -0.000038320 0.000014139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004718 0.000027743 -0.000072412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000064001 -0.000034557 -0.000020292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001726 0.000023696 0.000013030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014672 -0.000004798 0.000044421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000076981 0.000040799 0.000045786</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
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                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000062865</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H21N3S)]</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>
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                      id="zmat"
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                        x3="1.52161"
                        y3="-2.48057"
                        z3="2.35896"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.12169"
                        y3="-3.16319"
                        z3="1.49008"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.46583"
                        y3="0.7893"
                        z3="-1.31334"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.08226"
                        y3="-1.91458"
                        z3="-2.05042"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.1632"
                        y3="-2.2203"
                        z3="1.45072"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.82001"
                        y3="-1.06312"
                        z3="1.28712"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.79425"
                        y3="-1.5055"
                        z3="-0.15951"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.42975"
                        y3="-5.08315"
                        z3="0.02705"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.92353"
                        y3="-4.50299"
                        z3="0.81835"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.61772"
                        y3="-4.1053"
                        z3="-0.90826"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.04646"
                        y3="3.84887"
                        z3="1.75456"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.15377"
                        y3="0.58579"
                        z3="1.01581"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.53274"
                        y3="-2.28305"
                        z3="-2.1921"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.09663"
                        y3="4.62824"
                        z3="0.68735"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.10024"
                        y3="-1.03335"
                        z3="-0.66421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2883999999998</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/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,15,16,20,22,14,18,21,17,13,23,7,6,5,19,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s19;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/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-21857.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=000062865-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000062865</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 14 14 14 12 12 12 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 2 2 2 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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">0.000302 0.000066 0.087341 0.025864</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">-1.504692e-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">1979.2457843966</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-2.417573"
                                 y3="1.269144"
                                 z3="1.79171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.77926"
                                 y3="-0.32826"
                                 z3="-0.243234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.41961"
                                 y3="-3.029615"
                                 z3="0.56322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.666007"
                                 y3="3.515776"
                                 z3="-1.505315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.275847"
                                 y3="-1.693092"
                                 z3="0.340589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.150482"
                                 y3="-1.395175"
                                 z3="-0.687934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.27275"
                                 y3="-2.689062"
                                 z3="-0.306797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.700572"
                                 y3="-2.234997"
                                 z3="1.664446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.272199"
                                 y3="0.979472"
                                 z3="-0.00561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.192271"
                                 y3="-0.524651"
                                 z3="-0.368967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.95959"
                                 y3="1.874244"
                                 z3="0.86708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.094524"
                                 y3="0.179252"
                                 z3="0.474384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.918179"
                                 y3="1.437212"
                                 z3="-0.624734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.741588"
                                 y3="-1.397747"
                                 z3="-1.346826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.341576"
                                 y3="-1.897119"
                                 z3="0.78748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.133847"
                                 y3="-4.23456"
                                 z3="0.093881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.485178"
                                 y3="3.18193"
                                 z3="1.092524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.48813"
                                 y3="0.016661"
                                 z3="0.358334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.419295"
                                 y3="2.740633"
                                 z3="-0.364834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.136687"
                                 y3="-1.593143"
                                 z3="-1.439197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.712336"
                                 y3="3.622937"
                                 z3="0.494597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.017836"
                                 y3="-0.889793"
                                 z3="-0.588934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.645786"
                                 y3="3.165753"
                                 z3="-0.986967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.812957"
                                 y3="-0.748867"
                                 z3="0.554566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.587315"
                                 y3="-1.16119"
                                 z3="-1.684193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.445841"
                                 y3="-2.315832"
                                 z3="-0.806172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.618361"
                                 y3="-2.271598"
                                 z3="-1.293346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.732672"
                                 y3="-3.631862"
                                 z3="-0.529284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.029844"
                                 y3="-1.49724"
                                 z3="2.139776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.521606"
                                 y3="-2.480565"
                                 z3="2.358958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.121688"
                                 y3="-3.163192"
                                 z3="1.490084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.465826"
                                 y3="0.789297"
                                 z3="-1.313341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.08226"
                                 y3="-1.914584"
                                 z3="-2.050415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.163198"
                                 y3="-2.220299"
                                 z3="1.450715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.820013"
                                 y3="-1.063122"
                                 z3="1.287117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.794249"
                                 y3="-1.5055"
                                 z3="-0.15951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.429754"
                                 y3="-5.083151"
                                 z3="0.027047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.92353"
                                 y3="-4.50299"
                                 z3="0.818346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.617715"
                                 y3="-4.1053"
                                 z3="-0.908256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.046462"
                                 y3="3.848869"
                                 z3="1.754561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.15377"
                                 y3="0.585788"
                                 z3="1.01581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.532742"
                                 y3="-2.283054"
                                 z3="-2.192101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.096633"
                                 y3="4.628244"
                                 z3="0.687351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.100237"
                                 y3="-1.033353"
                                 z3="-0.664209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,15,16,20,22,14,18,21,17,13,23,7,6,5,19,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s19;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.062151 0.000000 7.352634 5.057489 0.000000 7.275141 6.010812 6.868893 0.000000 4.951964 2.535169 2.536056 6.021008 0.000000 4.454451 1.483403 3.863157 6.094626 1.553403 0.000000 6.486159 3.859040 1.479254 6.471292 1.550768 2.514643 0.000000 4.692337 3.076490 3.039290 7.205038 1.541817 2.557654 2.561975 0.000000 2.813698 1.422582 5.479580 4.918477 3.107877 2.506626 4.475000 3.750757 0.000000 2.817266 1.432124 6.215869 7.206647 3.727810 2.519532 4.962354 3.927925 2.465987 0.000000 1.829426 2.473124 6.581607 5.451517 4.242671 3.786744 5.713998 4.503087 1.426433 2.966818 0.000000 1.838879 2.476488 7.262139 7.794638 4.756439 3.789442 6.135560 4.652698 2.972586 1.421542 2.754115 0.000000 4.122462 2.478655 5.255562 3.556179 3.295236 2.935263 4.354547 4.332761 1.417688 3.686356 2.437729 4.346528 0.000000 4.131307 2.492478 6.653693 8.076206 4.367423 2.966178 5.281358 4.649431 3.680749 1.421356 4.333915 2.434809 4.685329 0.000000 7.531255 5.454049 1.477451 5.917156 3.104840 4.471472 2.470760 3.760338 5.494605 6.775854 6.506295 7.726896 4.983147 7.414570 0.000000 8.723215 6.285813 1.477263 7.927421 3.832504 4.953841 2.452099 4.272272 6.827098 7.348294 7.991147 8.477964 6.559415 7.575932 2.447011 0.000000 2.807448 3.767249 7.356006 4.908417 5.237600 4.952170 6.635723 5.574603 2.470239 4.334612 1.409232 4.025774 2.821777 5.658203 7.013369 8.794146 0.000000 2.812559 3.773138 8.476681 9.066804 6.012238 4.960310 7.312512 5.805043 4.339762 2.468391 4.019954 1.407850 5.675611 2.821087 9.044912 9.616720 5.155733 0.000000 4.640853 3.777107 6.177241 2.636145 4.491783 4.338109 5.496666 5.421387 2.468174 4.868830 2.815552 5.257330 1.420412 5.950079 5.601455 7.498835 2.438371 6.545278 0.000000 4.646160 3.781874 7.948003 9.326707 5.698522 4.356995 6.600322 5.783049 4.858785 2.463295 5.237903 2.808786 5.949628 1.411741 8.771057 8.816413 6.522611 2.438462 7.127749 0.000000 4.125430 4.287331 7.182652 3.568656 5.348030 5.186088 6.551218 5.973615 2.864860 5.136630 2.447858 5.133377 2.464278 6.366137 6.612729 8.579485 1.409271 6.329980 1.420167 7.379707 0.000000 4.133986 4.289563 8.780478 9.780487 6.412468 5.193912 7.514627 6.291859 5.133760 2.857539 5.121449 2.443897 6.375932 2.452289 9.513559 9.767651 6.320698 1.414059 7.393705 1.412116 7.373849 0.000000 6.079126 4.948960 6.433076 1.196684 5.219915 5.207497 5.905984 6.323128 3.775913 6.116192 4.254906 6.633694 2.470565 7.069571 5.626459 7.625431 3.758654 7.913240 1.439464 8.297804 2.478362 8.679688 0.000000 4.847709 2.744628 2.789842 5.085674 1.107174 2.173786 2.172030 2.162826 2.765652 4.116435 3.829542 4.995118 2.640136 4.977973 2.786870 4.212934 4.584974 6.350452 3.629997 6.331363 4.508618 6.927278 4.288843 0.000000 5.197863 2.153523 4.069861 5.602174 2.203801 1.112701 2.659380 3.518419 2.852865 3.140239 4.256262 4.473497 2.825530 3.354306 4.554694 5.018470 5.265272 5.596373 4.202038 4.750032 5.258386 5.717601 4.842093 2.585392 0.000000 4.846522 2.092489 4.162503 7.169641 2.160342 1.103264 2.789160 2.724840 3.395597 2.539586 4.540974 3.857563 3.997350 2.530937 5.063043 5.046301 5.816527 4.810062 5.407527 3.813836 6.188889 4.794155 6.295921 3.067435 1.780879 0.000000 6.885859 4.052546 2.159497 5.885252 2.192432 2.687949 1.125612 3.525307 4.536855 5.200815 5.887035 6.462862 4.134360 5.430979 2.727552 2.841534 6.713069 7.646332 5.236636 6.790600 6.447884 7.792117 5.446045 2.526295 2.347534 3.103003 0.000000 6.828719 4.159978 2.098101 7.468544 2.173522 2.744315 1.109079 2.798020 5.055506 5.008557 6.286120 6.231674 5.134980 5.067410 3.398467 2.552885 7.346896 7.266221 6.382315 6.279625 7.397400 7.286416 6.873923 3.081045 2.958019 2.560180 1.794033 0.000000 3.709970 2.774869 4.040324 7.186007 2.197261 2.832122 3.526583 1.104581 3.290595 3.489630 3.737063 3.917376 4.128276 4.455012 4.536479 5.340548 4.822511 5.086995 5.114999 5.493471 5.421127 5.770089 6.193802 2.500489 3.878974 3.094346 4.368796 3.818392 0.000000 5.468018 4.086295 2.669934 7.448971 2.180441 3.513062 2.777398 1.103063 4.558593 5.006002 5.229378 5.651097 4.961403 5.751535 3.280577 3.876967 6.139616 6.808492 5.889857 6.872393 6.433001 7.347443 6.658821 2.517835 4.354391 3.730420 3.819144 3.116404 1.800090 0.000000 5.117072 3.442810 3.428295 8.132849 2.194223 2.805437 2.842648 1.107725 4.421981 3.971445 5.189707 4.748431 5.125482 4.400364 4.461395 4.381168 6.386463 5.713383 6.322947 5.401805 6.884142 5.992109 7.249993 3.092661 3.781647 2.512548 3.843930 2.625408 1.790511 1.783449 0.000000 4.995236 2.726623 4.682183 3.508752 2.988952 2.625487 3.709884 4.312677 2.183359 3.999997 3.437148 4.936082 1.092653 4.742005 4.460966 5.859842 3.913987 6.232259 2.170148 6.089336 3.444692 6.736615 2.673269 2.444489 2.171109 3.681510 3.270751 4.498066 4.383413 4.917407 5.028724 0.000000 5.001048 2.734984 6.192330 7.926444 4.128298 2.666698 4.754591 4.652635 3.979084 2.184327 4.911963 3.432701 4.719082 1.094016 7.022793 6.972824 6.197031 3.914076 6.064084 2.167391 6.704550 3.435656 7.021052 4.828824 2.797919 2.094518 4.774563 4.451583 4.710930 5.722828 4.353337 4.521412 0.000000 8.352280 6.462359 2.117248 6.624368 4.076987 5.511984 3.415154 4.467765 6.473249 7.764624 7.388805 8.654539 5.975371 8.425466 1.104259 2.637766 7.824099 9.967217 6.474865 9.758728 7.407276 10.468231 6.425668 3.767268 5.646952 6.046816 3.742819 4.204927 5.229622 3.762158 5.129076 5.510738 8.052828 0.000000 6.678440 4.902582 2.133411 5.365417 2.786675 4.180496 2.752865 3.353592 4.752845 6.259403 5.625758 7.072118 4.281061 7.078435 1.103275 3.402987 6.049215 8.429342 4.791758 8.427502 5.678459 9.036437 4.943041 2.159551 4.391883 4.914128 3.092438 3.775544 3.909075 2.905282 4.257828 3.966867 6.833808 1.780441 0.000000 7.969710 5.697096 2.175982 5.319524 3.558714 4.675037 2.789349 4.540614 5.645145 7.058144 6.751535 8.091536 4.888753 7.629559 1.120298 2.819239 7.170212 9.420600 5.427902 9.022577 6.587164 9.840758 5.207800 3.157610 4.487928 5.341662 2.570404 3.745851 5.290212 4.243068 5.225125 4.204262 7.143476 1.799968 1.799323 0.000000 8.812316 6.355929 2.122403 8.737591 4.028663 4.986581 2.679883 4.271006 7.103585 7.248718 8.269059 8.393998 7.017689 7.318141 3.400070 1.104681 9.207252 9.423944 8.087466 8.460559 9.132302 9.451215 8.347889 4.655999 5.137079 4.834516 3.210394 2.301267 5.374176 3.981494 4.095122 6.335558 6.688644 3.636974 4.230923 3.833567 0.000000 9.389183 7.146827 2.120778 8.442830 4.629187 5.891467 3.403368 4.867551 7.598151 8.238417 8.676554 9.291442 7.308305 8.548950 2.670241 1.104764 9.401452 10.450751 8.133244 9.780145 9.158038 10.670819 8.201030 4.882487 6.019393 6.021035 3.840854 3.571631 5.893121 4.246972 5.030306 6.671440 8.000671 2.380758 3.642827 3.155608 1.787207 0.000000 9.255795 6.620848 2.181237 7.703443 4.306558 5.229674 2.804700 5.045873 7.112027 7.712833 8.367383 8.930157 6.669812 7.853822 2.797827 1.120319 9.118463 10.075278 7.575751 9.123178 8.771866 10.162937 7.534116 4.612175 5.051137 5.371426 2.740105 2.948090 6.094345 4.785430 5.182071 5.835716 7.140968 3.068473 3.835471 2.711226 1.800621 1.798009 0.000000 2.921696 4.637994 8.287257 5.739783 6.172987 5.907491 7.616489 6.330377 3.454146 4.994990 2.166636 4.393120 3.916242 6.326060 7.936156 9.743474 1.094596 5.336698 3.435110 7.026028 2.175299 6.612012 4.649228 5.545759 6.292452 6.702361 7.757627 8.300655 5.466965 6.857259 7.113615 5.008452 6.983417 8.688325 6.930277 8.151493 10.139122 10.308775 10.121378 0.000000 2.925025 4.642953 9.315515 9.629609 6.854866 5.912871 8.223572 6.530764 5.002801 3.452703 4.390146 2.167696 6.347036 3.916003 9.817258 10.504548 5.342433 1.095106 7.053702 3.436460 6.626246 2.184267 8.455791 7.108399 6.580426 5.822681 8.596678 8.221859 5.698435 7.467745 6.489241 7.020357 5.008769 10.700612 9.128050 10.233179 10.333993 11.290998 11.008645 5.297493 0.000000 5.741324 4.659177 8.449204 10.065664 6.364140 4.998343 7.073467 6.500988 5.794570 3.448710 6.277669 3.904045 6.783035 2.169445 9.369118 9.172996 7.552323 3.434443 8.000193 1.095309 8.343256 2.178678 9.092475 7.082782 5.266074 4.315627 7.207369 6.621152 6.340335 7.576693 5.999737 6.796645 2.482077 10.357862 9.130263 9.577514 8.727342 10.169168 9.418052 8.082745 4.348175 0.000000 4.985259 5.380697 8.003401 3.556269 6.333376 6.250455 7.477603 6.943749 3.958211 6.203630 3.441638 6.115937 3.454866 7.428485 7.288350 9.387554 2.181310 7.250140 2.185012 8.403303 1.093380 8.334529 2.709630 5.426239 6.277035 7.268427 7.338027 8.373416 6.385071 7.315056 7.893122 4.344719 7.772343 8.001388 6.337836 7.211959 10.009528 9.901603 9.550852 2.517781 7.450965 9.367345 0.000000 4.989493 5.383974 9.804036 10.806552 7.473385 6.261227 8.542601 7.288181 6.200907 3.951980 6.101247 3.435275 7.440659 3.446632 10.577568 10.749833 7.237652 2.178764 8.418786 2.183918 8.332768 1.094471 9.707192 8.011553 6.766096 5.799750 8.828534 8.253782 6.756879 8.326251 6.920227 7.809528 4.340769 11.521576 10.110387 10.916385 10.377833 11.651600 11.152171 7.431499 2.517912 2.520565 9.256097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H21N3S</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="-2.706817"
                                 y3="0.625941"
                                 z3="1.641403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.645077"
                                 y3="-0.443098"
                                 z3="-0.354381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.158078"
                                 y3="-1.759483"
                                 z3="0.525973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.469203"
                                 y3="4.529495"
                                 z3="-1.659924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.716393"
                                 y3="-1.125172"
                                 z3="0.266355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.564808"
                                 y3="-1.191782"
                                 z3="-0.774066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.971535"
                                 y3="-1.789314"
                                 z3="-0.356874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.313737"
                                 y3="-1.792975"
                                 z3="1.596433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.552632"
                                 y3="0.95983"
                                 z3="-0.137614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.934225"
                                 y3="-1.053054"
                                 z3="-0.484877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.484684"
                                 y3="1.623006"
                                 z3="0.714552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.014299"
                                 y3="-0.636476"
                                 z3="0.34016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.454479"
                                 y3="1.741363"
                                 z3="-0.757915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.188105"
                                 y3="-2.065237"
                                 z3="-1.449908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.698895"
                                 y3="-0.400559"
                                 z3="0.735025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.203559"
                                 y3="-2.704446"
                                 z3="0.082891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.423259"
                                 y3="3.015982"
                                 z3="0.918948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.295083"
                                 y3="-1.208242"
                                 z3="0.218843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.542285"
                                 y3="3.138754"
                                 z3="-0.518834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.460818"
                                 y3="-2.668391"
                                 z3="-1.546961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.404592"
                                 y3="3.783998"
                                 z3="0.320187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.520656"
                                 y3="-2.245953"
                                 z3="-0.714878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.593609"
                                 y3="3.899849"
                                 z3="-1.141335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.945917"
                                 y3="-0.060661"
                                 z3="0.466276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.923266"
                                 y3="-0.85399"
                                 z3="-1.771818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.270685"
                                 y3="-2.249922"
                                 z3="-0.879046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.188221"
                                 y3="-1.303378"
                                 z3="-1.348799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.738849"
                                 y3="-2.853482"
                                 z3="-0.565348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.448697"
                                 y3="-1.280928"
                                 z3="2.05427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.162912"
                                 y3="-1.772186"
                                 z3="2.300149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.039126"
                                 y3="-2.853998"
                                 z3="1.43558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.177654"
                                 y3="1.275114"
                                 z3="-1.431355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.397137"
                                 y3="-2.373361"
                                 z3="-2.140053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.572064"
                                 y3="-0.454169"
                                 z3="1.408887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.947362"
                                 y3="0.248127"
                                 z3="1.216295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.025039"
                                 y3="0.093188"
                                 z3="-0.216244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.784545"
                                 y3="-3.725066"
                                 z3="0.027356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.029273"
                                 y3="-2.714343"
                                 z3="0.816786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.638136"
                                 y3="-2.452715"
                                 z3="-0.918552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.164817"
                                 y3="3.495917"
                                 z3="1.565396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.107121"
                                 y3="-0.852803"
                                 z3="0.861894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.625363"
                                 y3="-3.456586"
                                 z3="-2.289507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.338889"
                                 y3="4.861005"
                                 z3="0.496873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.510455"
                                 y3="-2.706297"
                                 z3="-0.793932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,15,16,20,22,14,18,21,17,13,23,7,6,5,19,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s19;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2688997 0.1783790 0.1243469</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= 17020 NPrTT= 85623 LenC2= 14791 LenP2D= 45919.</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= 280 RedAO= T EigKep= 4.78D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 268 268 268 268 268 MxSgAt= 44 MxSgA2= 44.</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">-1297.20968459840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.25769877541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048014177002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.47199097766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214292202258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.62861206593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.843378911729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.49726825448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.868656188547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59275315303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095484898546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59451437229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001761219267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59466703664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152664345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59472992023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062883592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59473781031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007890077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520892747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471117160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520918594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520912831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520942838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520945234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520945599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520945622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520945622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59520945624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1297.59520946</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291798703203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.992323328995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.423683631939e+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=785189572.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      258222 IEndB=      258222 NGot=  4160749568 MDV=  3386653877</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3386653877 LenY=  3386575036</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=  39340 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 4160748844 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=784944352.</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= 39340 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.87D+02 8.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.75D+02 3.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.22D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.76D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.31D-07 5.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.41D-11 5.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.73D-15 4.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 624 with 135 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 251.59 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">294.064 63.092 282.952 -31.514 20.835 177.741</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">525.559 137.829 523.090 -114.803 55.374 363.459</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">PT3822.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 23:06:06 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-88.11176 -14.04922 -14.01752 -13.99298 -9.97543 -9.96794 -9.95905 -9.95831 -9.95064 -9.95004 -9.94757 -9.93397 -9.93134 -9.93090 -9.92575 -9.92225 -9.92034 -9.91908 -9.91590 -9.91290 -9.91163 -9.91103 -9.87601 -7.71316 -5.73616 -5.73162 -5.72225 -0.90085 -0.83969 -0.83931 -0.80630 -0.79491 -0.75365 -0.73104 -0.71112 -0.70662 -0.68020 -0.65487 -0.63844 -0.63388 -0.62308 -0.59379 -0.57486 -0.56467 -0.54758 -0.54053 -0.51697 -0.50284 -0.48168 -0.45699 -0.44830 -0.44365 -0.43570 -0.43140 -0.42191 -0.41504 -0.40758 -0.40593 -0.40042 -0.39503 -0.38175 -0.37507 -0.36688 -0.35669 -0.35315 -0.34832 -0.34776 -0.33441 -0.33326 -0.32809 -0.32588 -0.32367 -0.32302 -0.30933 -0.30370 -0.30269 -0.29780 -0.29481 -0.29096 -0.27969 -0.26907 -0.24676 -0.24188 -0.21427 -0.17850 -0.16338</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.08518 -0.06034 -0.05165 -0.04047 -0.01659 -0.00782 0.01681 0.02674 0.06051 0.06892 0.07849 0.08135 0.08875 0.09240 0.09392 0.10234 0.10611 0.11002 0.11196 0.11758 0.12329 0.12446 0.13001 0.13817 0.14251 0.14590 0.15165 0.15337 0.15819 0.16807 0.17643 0.17881 0.18158 0.18387 0.19153 0.19555 0.20093 0.20696 0.21610 0.21878 0.22305 0.22805 0.23350 0.23464 0.24592 0.24753 0.25217 0.25628 0.26100 0.26219 0.27254 0.27424 0.27792 0.28862 0.29511 0.29990 0.30360 0.31552 0.31909 0.32202 0.32528 0.33211 0.33466 0.33879 0.34453 0.34714 0.35412 0.36192 0.36315 0.36487 0.36693 0.37450 0.37513 0.38160 0.38432 0.39063 0.39085 0.40139 0.40406 0.40963 0.41362 0.42168 0.42897 0.43009 0.44103 0.44705 0.45141 0.45999 0.46673 0.46890 0.47306 0.48648 0.49220 0.50156 0.50385 0.51480 0.53909 0.54540 0.55694 0.56669 0.57719 0.58496 0.59072 0.60639 0.61762 0.62135 0.63519 0.63726 0.65103 0.66034 0.67253 0.68570 0.69640 0.71361 0.72371 0.75276 0.76609 0.77359 0.80217 0.82000 0.82787 0.83854 0.85172 0.86547 0.86730 0.90406 0.91611 0.92369 0.93509 0.94405 0.95256 0.97305 0.97654 0.98632 0.99151 0.99396 1.00806 1.03025 1.03970 1.04988 1.06110 1.07473 1.08564 1.10497 1.11780 1.12159 1.12751 1.13694 1.14971 1.15971 1.17426 1.18004 1.18829 1.22395 1.24172 1.24782 1.27798 1.29486 1.30930 1.33708 1.34872 1.36432 1.40253 1.45902 1.46463 1.52669 1.59020 5.11939 5.14778 5.24739 7.49789 22.25978 22.32184 22.49150 22.51820 22.54119 22.54655 22.55751 22.57630 22.59212 22.61646 22.62829 22.64591 22.65155 22.66614 22.68041 22.68907 22.70302 22.76556 22.77260 31.48145 31.53339 31.56852 191.76620</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">S N N N C C C 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.246677 -0.282770 -0.088368 -0.025467 -0.046801 -0.454781 -0.366697 -0.712332 0.531513 0.496578 -0.390515 -0.352762 -0.498576 -0.331025 -0.628166 -0.615197 -0.249336 -0.263390 0.434239 -0.236919 -0.414467 -0.251336 -0.274998 0.244020 0.210420 0.227115 0.177820 0.206045 0.230909 0.247901 0.190881 0.277441 0.244597 0.222097 0.232519 0.192905 0.225154 0.223591 0.188260 0.255575 0.249286 0.230510 0.262646 0.235203</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N N N C C C 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="23">0.246677 -0.282770 -0.088368 -0.025467 0.197219 -0.017245 0.017167 -0.042642 0.531513 0.496578 -0.390515 -0.352762 -0.221135 -0.086428 0.019355 0.021808 0.006240 -0.014103 0.434239 -0.006409 -0.151820 -0.016133 -0.274998</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">-6.12139885e-01 -1.54580518e+00 -5.14159056e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94064364e+02 6.30920846e+01 2.82951557e+02 -3.15144637e+01 2.08351920e+01 1.77741039e+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">-0.0011 -0.0009 0.0009 4.4891 6.1838 9.7524 21.2109 30.0768 38.6142</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">21.1085 29.9957 38.5803 43.4371 63.8857 83.8350 94.7539 109.7098 132.9841 142.0747 180.3883 187.4165 194.2483 209.8455 213.7061 238.6505 247.2979 279.2565 306.7634 311.8206 326.7319 350.3734 367.3452 378.3199 396.8503 421.9285 431.2922 434.4815 451.1389 469.5610 487.7319 524.2499 528.1094 554.9954 575.1543 607.9901 621.3468 648.4747 671.6298 698.3045 720.1841 731.8024 753.2794 799.7665 825.5556 828.3582 837.3308 849.1726 888.4038 898.0383 918.3913 930.6357 941.2620 952.0329 969.8979 973.7526 1022.4869 1027.2004 1033.3436 1040.4283 1044.4375 1086.7133 1091.8862 1104.0212 1118.8328 1130.3349 1142.6601 1148.5464 1151.1845 1174.9206 1178.2776 1192.8592 1236.8221 1257.8844 1262.4486 1269.6104 1282.8827 1286.0866 1296.6347 1326.5174 1352.4198 1360.9070 1369.0651 1371.0655 1383.8703 1390.1157 1412.1033 1419.1918 1430.1060 1441.1600 1459.9712 1460.7405 1462.5329 1468.2454 1472.8868 1477.4988 1480.3860 1481.5817 1485.7883 1491.2582 1559.8177 1572.9356 1586.9455 1607.6392 2174.3465 2796.9963 2848.0111 2862.6858 2933.0792 2975.0326 2987.8093 3007.5211 3018.5010 3030.8451 3063.4967 3070.8415 3077.3054 3085.7671 3096.8190 3135.0920 3144.2496 3149.1520 3158.0191 3171.3369 3172.5539 3176.1340</array>
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      </module>
   </module>
</module>
