<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.4613"
                        y3="-0.39352"
                        z3="-0.30805"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.37406"
                        y3="-0.40066"
                        z3="0.30768"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.22249"
                        y3="1.03582"
                        z3="1.45676"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.92532"
                        y3="1.89594"
                        z3="-0.7024"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6700"
                        y3="0.87091"
                        z3="-0.44162"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.54885"
                        y3="-1.6589"
                        z3="0.42983"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.61166"
                        y3="-1.59015"
                        z3="-0.5998"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50589"
                        y3="0.79709"
                        z3="0.5651"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.70794"
                        y3="-0.40201"
                        z3="-1.14026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.53843"
                        y3="-0.40382"
                        z3="1.25725"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.16241"
                        y3="1.18423"
                        z3="-1.85646"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.39971"
                        y3="-2.89865"
                        z3="0.12081"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.75281"
                        y3="0.56793"
                        z3="-0.56381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50175"
                        y3="0.75971"
                        z3="0.9693"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.22144"
                        y3="0.13036"
                        z3="0.83687"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02053"
                        y3="0.72908"
                        z3="-0.47661"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.34931"
                        y3="1.70428"
                        z3="-0.11345"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.10928"
                        y3="-1.75922"
                        z3="1.4570"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.19907"
                        y3="-1.58714"
                        z3="-1.63147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.23786"
                        y3="-2.50124"
                        z3="-0.49589"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.13624"
                        y3="1.70716"
                        z3="0.44961"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.09582"
                        y3="0.81002"
                        z3="1.5989"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.51498"
                        y3="-0.14664"
                        z3="-2.20601"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.12397"
                        y3="-1.43406"
                        z3="-1.13258"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.22198"
                        y3="-0.36211"
                        z3="2.32265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0859"
                        y3="-1.36448"
                        z3="1.12777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.61166"
                        y3="0.46721"
                        z3="-2.16329"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.96634"
                        y3="1.15444"
                        z3="-2.59681"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.29624"
                        y3="2.17735"
                        z3="-1.89931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.78235"
                        y3="-3.80128"
                        z3="0.07017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.92166"
                        y3="-2.79301"
                        z3="-0.83899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.16397"
                        y3="-3.06877"
                        z3="0.88756"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.61296"
                        y3="0.62055"
                        z3="-1.25715"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.33292"
                        y3="1.59173"
                        z3="-0.51814"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.34471"
                        y3="0.71522"
                        z3="1.68462"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.00488"
                        y3="1.73499"
                        z3="1.15381"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.34234"
                        y3="0.05492"
                        z3="1.51905"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.65932"
                        y3="-0.89053"
                        z3="0.7943"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.15669"
                        y3="0.8175"
                        z3="-1.17755"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.49973"
                        y3="-0.2493"
                        z3="-0.69044"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.0381"
                        y3="1.13779"
                        z3="0.86138"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.83596"
                        y3="1.96485"
                        z3="1.59002"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.24154"
                        y3="1.91418"
                        z3="-1.66681"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.75427"
                        y3="1.82661"
                        z3="-0.12094"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
               </bondArray>
               <formula concise="C12H28N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</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/C12H28N4/c1-11-9-16(8-4-6-14)12(2)10-15(11)7-3-5-13/h11-12H,3-10,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,9,10,8,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:44NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s6;s2s5;s1;s2;s5;s6;s9;s10;s3s13;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2049.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=000225321.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225321</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">14 14 14 14 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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">2 2 2 2 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 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 7 9 6 8 10 15 41 42 16 43 44 8 11 17 7 12 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 15 33 34 16 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4976 1.4963 1.4989 1.5097 1.5015 1.5025 1.4853 1.0149 1.015 1.4937 1.0151 1.0149 1.5497 1.5354 1.1241 1.5529 1.5351 1.1218 1.1111 1.1104 1.1131 1.1122 1.5378 1.1128 1.1128 1.5378 1.1122 1.1133 1.0988 1.0933 1.0947 1.0947 1.0976 1.0959 1.5404 1.1061 1.1075 1.5365 1.1065 1.11 1.1153 1.1116 1.1159 1.1102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">5 5 7 6 6 8 15 15 41 16 16 43 1 1 1 8 8 11 2 2 2 7 7 12 1 1 1 6 6 19 2 2 2 5 5 21 1 1 1 13 13 23 2 2 2 14 14 25 5 5 5 27 27 28 6 6 6 30 30 31 9 9 9 15 15 33 10 10 10 16 16 35 3 3 3 13 13 37 4 4 4 14 14 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">7 9 9 8 10 10 41 42 42 43 44 44 8 11 17 11 17 17 7 12 18 12 18 18 6 19 20 19 20 20 5 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">110.9646 113.2484 111.0676 109.5674 111.7602 109.9625 110.9782 110.8604 106.9232 110.2636 110.7794 106.923 107.6237 115.4135 106.2951 110.9452 107.71 108.5112 108.5386 110.7227 111.2737 108.4509 108.5562 109.2266 109.2966 112.9373 108.5248 109.7697 108.8477 107.3683 111.4286 107.8769 112.4451 108.8659 108.8745 107.2021 110.6955 112.7203 108.2023 109.3953 109.169 106.5157 111.4408 112.6335 108.0241 109.2231 108.8487 106.4808 110.9171 112.0452 111.0804 108.1269 106.612 107.8356 111.2615 111.2155 111.7822 107.8828 107.3167 107.165 111.6159 108.8698 109.9327 110.2991 109.9032 106.0639 111.8792 109.013 110.6871 110.5093 108.9705 105.5981 114.2892 108.4931 108.0796 109.6083 110.2352 105.7705 109.3415 108.1825 113.4443 109.1559 110.1543 106.4375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 41 41 41 42 42 42 43 43 43 44 44 44 1 1 1 11 11 11 17 17 17 1 1 1 8 8 8 17 17 17 2 2 2 12 12 12 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">8 11 17 8 11 17 6 19 20 6 19 20 13 23 24 13 23 24 7 12 18 7 12 18 5 21 22 5 21 22 14 25 26 14 25 26 13 37 38 13 37 38 14 39 40 14 39 40 2 21 22 2 21 22 2 21 22 27 28 29 27 28 29 27 28 29 1 19 20 1 19 20 1 19 20 30 31 32 30 31 32 30 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-59.5812 64.9042 -174.7574 174.7164 -60.7983 59.5402 61.7924 -60.7084 -179.6327 -171.2964 66.2028 -52.7215 -71.0179 51.873 169.3968 163.3348 -73.7743 43.7495 58.9929 177.925 -60.398 -178.8657 -59.9336 61.7434 -59.5238 -178.9682 63.0326 177.2665 57.8221 -60.177 170.5322 -66.3075 51.0083 -67.5533 55.607 172.9228 56.9028 179.5297 -66.2243 -61.7653 60.8615 175.1075 -177.3173 -58.5448 59.2997 64.5205 -176.707 -58.8625 58.5186 177.3741 -66.067 -68.6192 50.2362 166.7952 172.7544 -68.3901 48.1688 -68.6601 52.2783 172.9583 54.0764 175.0148 -64.3051 172.2179 -66.8438 53.8363 -60.1464 64.2301 -178.5199 179.501 -56.1225 61.1274 60.9339 -174.6896 -57.4397 -172.1197 -51.8214 67.9172 -53.1346 67.1636 -173.0977 65.0074 -174.6944 -54.9557 -64.0621 173.9465 58.1608 171.1376 49.1462 -66.6395 54.9405 -67.0509 177.1634 -57.0922 -179.6205 64.65 177.8224 55.2941 -60.4354 61.9414 -60.5869 -176.3164 179.3613 57.3431 -58.6853 -59.4746 178.5072 62.4788 57.1214 -64.8968 179.0748 178.817 60.6511 -55.8739 -59.5116 -177.6776 65.7974 56.0931 -62.0728 -178.5978</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</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= 11628 NPrTT= 57036 LenC2= 10574 LenP2D= 33786.</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= 216 RedAO= T EigKep= 2.23D-03 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 258</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">0.00176 0.00252 0.00281 0.00296 0.00302 0.00314 0.00369 0.00451 0.00464 0.00543 0.00563 0.00714 0.00792 0.01122 0.01997 0.02199 0.02657 0.02783 0.03318 0.03433 0.03646 0.03702 0.03978 0.04168 0.04293 0.04380 0.04582 0.04668 0.04760 0.04789 0.05007 0.05242 0.05296 0.05357 0.05399 0.05417 0.05489 0.05532 0.05605 0.05649 0.05745 0.06096 0.06268 0.08405 0.08466 0.08811 0.08877 0.09140 0.09297 0.09368 0.09446 0.09536 0.09801 0.11624 0.12188 0.12313 0.12580 0.12851 0.12944 0.13005 0.14556 0.15732 0.15793 0.15901 0.15976 0.16000 0.16001 0.16009 0.16023 0.16038 0.16093 0.16179 0.17222 0.18947 0.19267 0.20716 0.21713 0.21857 0.21978 0.22045 0.23356 0.24963 0.26028 0.26873 0.27451 0.28376 0.28721 0.28833 0.28921 0.29228 0.30102 0.30942 0.31387 0.31441 0.31813 0.32018 0.32102 0.32166 0.32228 0.32288 0.32340 0.32373 0.32397 0.32424 0.32484 0.32551 0.32583 0.32606 0.32688 0.32877 0.33011 0.33052 0.33530 0.33795 0.33974 0.34025 0.34237 0.34319 0.34325 0.34775 0.35397 0.36684 0.45136 0.45156 0.45161 0.46239</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.64581719D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00059976 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">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 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 A82 A83 A84 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 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="248">2.81632 2.79292 2.80039 2.82962 2.81080 2.81267 2.79309 1.93831 1.93764 2.79306 1.93621 1.93832 2.91575 2.93900 2.09407 2.92144 2.91603 2.12095 2.11599 2.09208 2.08580 2.11667 2.91955 2.11731 2.09640 2.91954 2.12019 2.08644 2.08536 2.08899 2.08985 2.08938 2.08927 2.08485 2.93527 2.09724 2.09620 2.91326 2.09855 2.08897 2.08733 2.09344 2.08706 2.11461 1.95821 2.02562 1.96881 1.91394 1.97942 1.94750 1.98922 1.98847 1.94306 1.99658 1.98675 1.94871 1.88227 2.01292 1.86822 1.94608 1.85872 1.88814 1.90477 1.96280 1.91538 1.90259 1.87064 1.90535 1.96010 1.96862 1.88304 1.88804 1.88847 1.87206 1.95324 1.90030 1.93496 1.89669 1.89175 1.88536 1.98230 1.96289 1.86282 1.90410 1.89223 1.85332 1.98454 1.93978 1.88276 1.90186 1.88407 1.86625 1.93422 1.94756 1.91924 1.90040 1.88269 1.87769 1.91569 1.92350 1.96738 1.89040 1.86970 1.89493 1.98082 1.88435 1.93162 1.90471 1.90672 1.85083 1.97393 1.87586 1.95516 1.91090 1.89305 1.85060 2.01516 1.89485 1.88999 1.90619 1.90193 1.84852 1.92794 1.89518 1.99185 1.89624 1.89317 1.85626 -0.97516 1.21244 -2.96918 3.00904 -1.08654 1.01502 0.98052 -1.15851 3.06020 -2.97554 1.16862 -0.89586 -1.05257 1.12079 -3.13677 2.93658 -1.17325 0.85238 0.99285 3.10644 -1.05223 -3.10034 -0.98675 1.13777 -1.06127 3.12490 1.05312 3.01372 0.91671 -1.15507 2.96455 -1.16497 0.87564 -1.14671 1.00695 3.04756 1.06611 -3.07050 -1.07108 -1.18990 0.95667 2.95609 -2.93789 -0.86015 1.20688 1.07575 -3.12969 -1.06266 1.02755 3.12667 -1.11165 -1.19924 0.89988 2.94475 3.02786 -1.15620 0.88867 -1.19498 0.92606 3.00824 0.95928 3.08032 -1.12068 2.99755 -1.16460 0.91759 -0.96607 1.21787 -3.04257 -3.11595 -0.93201 1.09074 1.10713 -2.99212 -0.96937 -2.91421 -0.83363 1.28647 -0.79938 1.28120 -2.88189 1.23876 -2.96385 -0.84375 -1.01195 -3.12564 1.13904 3.06651 0.95282 -1.06569 1.05539 -1.05829 -3.07680 -0.98212 -3.09335 1.16378 3.12687 1.01564 -1.01041 1.10605 -1.00518 -3.03124 -3.12912 1.01351 -0.99830 -1.02691 3.11572 1.10391 0.98947 -1.15108 3.12029 -3.13659 1.06950 -0.94143 -1.04532 -3.12242 1.14983 0.96664 -1.11046 -3.12139</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">0.000046 0.000007 0.002746 0.000600</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.755293e-08</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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 7 9 6 8 10 15 41 42 16 43 44 8 11 17 7 12 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 15 33 34 16 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4903 1.4779 1.4819 1.4974 1.4874 1.4884 1.478 1.0257 1.0254 1.478 1.0246 1.0257 1.543 1.5553 1.1081 1.546 1.5431 1.1224 1.1197 1.1071 1.1038 1.1201 1.545 1.1204 1.1094 1.545 1.122 1.1041 1.1035 1.1054 1.1059 1.1057 1.1056 1.1033 1.5533 1.1098 1.1093 1.5416 1.1105 1.1054 1.1046 1.1078 1.1044 1.119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">5 5 7 6 6 8 15 15 41 16 16 43 1 1 1 8 8 11 2 2 2 7 7 12 1 1 1 6 6 19 2 2 2 5 5 21 1 1 1 13 13 23 2 2 2 14 14 25 5 5 5 27 27 28 6 6 6 30 30 31 9 9 9 15 15 33 10 10 10 16 16 35 3 3 3 13 13 37 4 4 4 14 14 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">7 9 9 8 10 10 41 42 42 43 44 44 8 11 17 11 17 17 7 12 18 12 18 18 6 19 20 19 20 20 5 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">112.1972 116.0595 112.8042 109.6606 113.4126 111.5837 113.9738 113.9307 111.3292 114.3956 113.8324 111.6527 107.8462 115.3319 107.041 111.5021 106.4968 108.1826 109.1351 112.4603 109.7433 109.0105 107.1797 109.1683 112.3055 112.7938 107.8903 108.177 108.2012 107.2612 111.9122 108.8793 110.865 108.6725 108.3892 108.023 113.5775 112.4655 106.7319 109.0972 108.4171 106.1872 113.706 111.1409 107.874 108.9688 107.949 106.9283 110.8228 111.5871 109.9641 108.8851 107.8702 107.5838 109.7607 110.2086 112.7227 108.3119 107.1258 108.5717 113.4925 107.965 110.6739 109.1316 109.2469 106.0448 113.0981 107.4787 112.0226 109.4865 108.4639 106.0316 115.4601 108.5668 108.2883 109.2168 108.9727 105.9125 110.4626 108.5856 114.1244 108.6464 108.4709 106.3559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">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 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 41 41 41 42 42 42 43 43 43 44 44 44 1 1 1 11 11 11 17 17 17 1 1 1 8 8 8 17 17 17 2 2 2 12 12 12 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">8 11 17 8 11 17 6 19 20 6 19 20 13 23 24 13 23 24 7 12 18 7 12 18 5 21 22 5 21 22 14 25 26 14 25 26 13 37 38 13 37 38 14 39 40 14 39 40 2 21 22 2 21 22 2 21 22 27 28 29 27 28 29 27 28 29 1 19 20 1 19 20 1 19 20 30 31 32 30 31 32 30 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-55.8727 69.4679 -170.1214 172.4053 -62.2541 58.1566 56.1796 -66.3778 175.3363 -170.4858 66.9568 -51.3291 -60.3076 64.2164 -179.7234 168.2538 -67.2223 48.838 56.886 177.9858 -60.2882 -177.6366 -56.5368 65.1891 -60.8064 179.0436 60.3395 172.6735 52.5235 -66.1805 169.8561 -66.7481 50.1703 -65.7017 57.6941 174.6125 61.0839 -175.9266 -61.3684 -68.1765 54.8131 169.3712 -168.3289 -49.2832 69.1489 61.636 -179.3182 -60.8862 58.8741 179.1448 -63.6928 -68.7116 51.5591 168.7215 173.4838 -66.2454 50.9169 -68.4673 53.0591 172.3596 54.9626 176.4891 -64.2104 171.7472 -66.7264 52.5741 -55.3517 69.7788 -174.3262 -178.5307 -53.4001 62.4949 63.4337 -171.4357 -55.5408 -166.9721 -47.7637 73.709 -45.801 73.4074 -165.1199 70.9755 -169.8161 -48.3434 -57.9807 -179.0858 65.262 175.6979 54.5927 -61.0594 60.4696 -60.6356 -176.2877 -56.2711 -177.2359 66.6798 179.1567 58.1919 -57.8924 63.3721 -57.5927 -173.677 -179.2855 58.0699 -57.1987 -58.8376 178.5178 63.2493 56.6926 -65.952 178.7795 -179.7132 61.2779 -53.9399 -59.8927 -178.9015 65.8806 55.3843 -63.6245</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-1.461303"
                                 y3="-0.393517"
                                 z3="-0.308051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.374056"
                                 y3="-0.400658"
                                 z3="0.307681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.222492"
                                 y3="1.035823"
                                 z3="1.456762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.925317"
                                 y3="1.895944"
                                 z3="-0.702403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.669999"
                                 y3="0.870911"
                                 z3="-0.441621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.548846"
                                 y3="-1.658895"
                                 z3="0.429832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.61166"
                                 y3="-1.590148"
                                 z3="-0.599802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.505887"
                                 y3="0.797088"
                                 z3="0.565104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.707935"
                                 y3="-0.402011"
                                 z3="-1.140261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.538429"
                                 y3="-0.403817"
                                 z3="1.257252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.162409"
                                 y3="1.184234"
                                 z3="-1.856461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.399713"
                                 y3="-2.898649"
                                 z3="0.120808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.752809"
                                 y3="0.567931"
                                 z3="-0.563806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.501752"
                                 y3="0.759706"
                                 z3="0.969301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.221436"
                                 y3="0.130361"
                                 z3="0.836869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.020531"
                                 y3="0.729078"
                                 z3="-0.476614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.349314"
                                 y3="1.704284"
                                 z3="-0.113454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.109278"
                                 y3="-1.759215"
                                 z3="1.456995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.199072"
                                 y3="-1.587139"
                                 z3="-1.631468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.237855"
                                 y3="-2.501245"
                                 z3="-0.495892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.136244"
                                 y3="1.707156"
                                 z3="0.449605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.095816"
                                 y3="0.810018"
                                 z3="1.598899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.514984"
                                 y3="-0.146642"
                                 z3="-2.206005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.123973"
                                 y3="-1.434059"
                                 z3="-1.132584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.221981"
                                 y3="-0.362112"
                                 z3="2.322646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.085902"
                                 y3="-1.364477"
                                 z3="1.127775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.611657"
                                 y3="0.467214"
                                 z3="-2.163286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.966335"
                                 y3="1.154438"
                                 z3="-2.596814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.296242"
                                 y3="2.177347"
                                 z3="-1.899306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.782352"
                                 y3="-3.801275"
                                 z3="0.070174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.921657"
                                 y3="-2.793014"
                                 z3="-0.838985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.163971"
                                 y3="-3.068772"
                                 z3="0.887559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.612958"
                                 y3="0.620552"
                                 z3="-1.257153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.33292"
                                 y3="1.591734"
                                 z3="-0.518139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.344711"
                                 y3="0.715223"
                                 z3="1.684624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.004882"
                                 y3="1.734992"
                                 z3="1.153811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.342338"
                                 y3="0.054921"
                                 z3="1.51905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.659315"
                                 y3="-0.890528"
                                 z3="0.7943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.156691"
                                 y3="0.817499"
                                 z3="-1.177545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.499729"
                                 y3="-0.249302"
                                 z3="-0.690439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.038097"
                                 y3="1.137785"
                                 z3="0.861375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.835957"
                                 y3="1.964852"
                                 z3="1.59002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.241544"
                                 y3="1.914175"
                                 z3="-1.666812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.754273"
                                 y3="1.82661"
                                 z3="-0.120944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                        </bondArray>
                        <formula concise="C12H28N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H28N4/c1-11-9-16(8-4-6-14)12(2)10-15(11)7-3-5-13/h11-12H,3-10,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,9,10,8,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:44NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s6;s2s5;s1;s2;s5;s6;s9;s10;s3s13;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.901454 0.000000 4.393645 6.848234 0.000000 6.796033 4.348115 10.410563 0.000000 1.497592 2.521210 4.935205 5.694406 0.000000 2.487238 1.509653 6.451700 5.750855 2.940226 0.000000 1.496308 2.486258 5.690778 6.543812 2.466827 1.552948 0.000000 2.459629 1.501526 5.802273 4.727094 1.549727 2.460081 2.881807 0.000000 1.498912 4.331188 3.890359 7.983662 2.502321 3.827737 2.469440 3.830765 0.000000 4.295129 1.502484 7.895838 3.850504 3.847741 2.493649 3.844358 2.460177 5.768224 0.000000 2.563981 3.091297 6.050117 5.265296 1.535445 3.717042 3.078671 2.541747 3.083637 4.417198 0.000000 3.826881 2.505103 7.817828 6.007968 4.337006 1.535077 2.505409 3.828158 4.969534 2.968563 4.797890 0.000000 2.498158 5.289839 2.541965 8.780245 3.100072 4.944725 3.811223 4.411739 1.537807 6.621195 3.865457 6.247748 0.000000 5.252948 2.512225 8.742213 2.472280 4.405289 3.854907 4.990396 3.023240 6.660334 1.537756 4.646636 4.303727 7.417267 0.000000 3.033748 5.645490 1.485342 9.441914 3.846512 5.111038 4.249077 4.781837 2.546203 6.793956 4.984012 6.425337 1.540444 7.749919 0.000000 5.598137 2.982491 9.448043 1.493718 4.692804 4.310065 5.181812 3.666405 6.855074 2.546835 4.428107 4.515086 7.775499 1.536470 8.367420 0.000000 2.109782 3.467691 4.232485 6.305124 1.124132 3.899890 3.410858 2.173756 2.708627 4.630062 2.171927 5.366472 2.696461 5.059390 3.410195 5.469748 0.000000 2.728964 2.183177 6.019968 6.420079 3.336102 1.121761 2.186035 2.736321 4.065025 2.788866 4.440349 2.179204 4.941150 4.253433 4.765515 5.022783 4.073036 0.000000 2.183894 2.764556 6.453824 6.265333 2.771194 2.193966 1.111113 3.317595 2.817837 4.151971 2.780733 2.710469 4.291069 5.095859 5.022142 4.950111 3.802747 3.108584 0.000000 2.127846 3.446777 5.674596 7.573811 3.420065 2.181472 1.110412 3.878833 2.642561 4.661871 4.073142 2.737702 3.968557 5.936705 4.195636 6.171384 4.224353 2.485788 1.790026 0.000000 3.425510 2.125930 6.472911 3.964825 2.180849 3.416976 3.876679 1.113065 4.664115 2.659816 2.697756 4.625037 5.121296 2.600649 5.598302 3.183336 2.548537 3.753028 4.119018 4.923510 0.000000 2.740360 2.183318 5.324997 5.458874 2.180345 2.769022 3.331007 1.112231 4.102808 2.748905 3.485144 4.199894 4.421291 3.464004 4.436360 4.440461 2.412523 2.573184 4.033434 4.138996 1.791152 0.000000 2.184816 4.637647 4.705814 7.860729 2.748169 4.315275 2.878583 4.206582 1.112768 6.131661 2.725440 5.320945 2.177072 6.863319 3.499684 6.816937 3.027125 4.785887 2.787216 3.178003 4.880604 4.712618 0.000000 2.127687 4.834723 4.148350 8.721528 3.436903 3.997661 2.572924 4.586507 1.112776 6.231814 4.018746 4.917291 2.174145 7.289085 2.744190 7.493557 3.746630 4.155184 2.971088 2.258695 5.524491 4.781623 1.783408 0.000000 4.526382 2.186446 7.623920 4.643034 4.186295 2.839678 4.251858 2.716188 6.024731 1.112179 5.053854 3.458068 6.700351 2.174358 6.630813 3.501619 4.791526 2.676707 4.795540 4.948789 2.994825 2.533432 6.556977 6.454991 0.000000 4.866357 2.128830 8.654426 4.166935 4.644002 2.647727 4.087470 3.412541 6.295941 1.113265 5.094420 2.492168 7.305040 2.170299 7.464339 2.798315 5.534355 3.020678 4.295818 4.756407 3.700812 3.727063 6.630772 6.608828 1.782922 0.000000 2.912030 2.727661 6.889511 4.773166 2.183974 3.353885 2.858973 2.750294 3.580757 4.021346 1.098835 4.143326 4.649413 4.272154 5.698525 3.812330 3.094763 4.279697 2.271669 3.874616 2.939362 3.812826 3.186617 4.316494 4.837821 4.506447 0.000000 2.807061 4.041268 5.878811 6.232992 2.193869 4.401273 3.412712 3.506118 2.752681 5.437403 1.093301 5.423206 3.498793 5.730340 4.840929 5.435532 2.572174 5.106827 3.006132 4.225117 3.742593 4.341751 2.060062 3.674192 6.055276 6.052943 1.774903 0.000000 3.497199 3.560700 6.559169 4.789582 2.182943 4.495047 4.087422 2.832381 4.031664 4.653350 1.094746 5.573531 4.557257 4.529228 5.664470 4.241682 2.474047 5.176508 3.806367 5.119790 2.538516 3.761276 3.660325 5.032692 5.289821 5.430464 1.758899 1.768321 0.000000 4.097543 3.459873 7.834430 7.086560 4.919408 2.184873 2.698374 4.633177 5.020184 4.004458 5.427688 1.094729 6.329264 5.385732 6.409639 5.595434 5.906683 2.558576 2.959929 2.468146 5.532813 4.906359 5.423076 4.723316 4.355916 3.516084 4.820527 5.893201 6.313404 0.000000 4.181375 2.708889 8.424329 5.570184 4.505433 2.186489 2.814567 4.106666 5.219271 3.237728 4.604030 1.097628 6.600851 4.288172 7.006583 4.116032 5.608149 3.102416 2.565084 3.191451 4.746458 4.717925 5.343764 5.233674 3.999424 2.695242 3.754858 5.197388 5.335798 1.772336 0.000000 4.661447 2.842368 8.469447 5.899272 5.031820 2.192235 3.478893 4.218779 5.912625 2.716409 5.570435 1.095874 7.095094 4.056302 7.142160 4.442009 6.010596 2.502191 3.758285 3.715971 4.904846 4.452896 6.324682 5.891996 3.064123 1.952507 4.921436 6.306756 6.227101 1.764525 1.765138 0.000000 3.444134 6.271835 2.812351 9.639142 4.034191 5.889484 4.618408 5.436392 2.165274 7.649438 4.525958 7.101814 1.106054 8.415758 2.185979 8.669380 3.624072 5.943854 4.949384 4.660092 6.094838 5.510488 2.427015 2.540476 7.777980 8.300643 5.304827 3.921426 5.190011 7.100966 7.384341 8.008600 0.000000 2.736477 5.177570 2.789221 8.265892 2.759817 5.151053 4.187636 4.067102 2.180060 6.450347 3.465444 6.555121 1.107504 7.043968 2.181999 7.403995 2.027592 5.194106 4.600624 4.598072 4.574197 4.104773 2.557315 3.094612 6.537928 7.255997 4.419360 3.180070 3.927007 6.809267 6.851243 7.342487 1.768568 0.000000 6.237777 3.459184 9.575285 2.725638 5.449080 4.649681 5.924437 3.999575 7.679063 2.167384 5.750946 4.917174 8.405175 1.106456 8.627840 2.185460 6.052541 4.910555 6.078100 6.801864 3.578193 4.250817 7.933172 8.266639 2.464489 2.493959 5.366900 6.835995 5.601113 5.974580 4.954545 4.439545 9.428831 8.035325 0.000000 5.158915 2.817185 8.262584 2.675725 4.098389 4.251438 5.216425 2.733352 6.516581 2.191525 4.404180 5.011416 7.069556 1.110003 7.409114 2.168338 4.534967 4.548178 5.390701 6.218363 1.997120 3.084857 6.730366 7.268655 2.525263 3.100637 4.282280 5.493159 4.105354 6.063346 5.064331 4.884073 8.067603 6.556194 1.765455 0.000000 2.660392 4.890740 2.121563 8.756617 3.413424 4.389177 3.827844 4.033567 2.771857 5.904439 4.772983 5.758967 2.184023 6.902211 1.115292 7.658264 3.059021 3.899820 4.743653 3.875929 4.891962 3.521001 3.821149 3.048919 5.637493 6.594699 5.418825 4.877977 5.424861 5.829456 6.432784 6.362050 3.105111 2.551866 7.717133 6.575959 0.000000 3.418988 6.072754 2.113493 10.093053 4.532638 5.277136 4.337799 5.438740 2.790889 7.229020 5.617236 6.418564 2.189362 8.328080 1.111649 8.920654 4.302694 4.892163 5.124781 3.995672 6.360447 5.113757 3.762094 2.523011 7.068755 7.766867 6.194669 5.414761 6.420663 6.213578 7.042462 7.163147 2.548327 3.105390 9.189320 8.109409 1.775828 0.000000 4.852674 2.620609 8.786236 2.125286 3.897178 3.939168 4.508993 3.172381 5.990195 2.793223 3.407616 4.310736 6.941192 2.175168 7.678983 1.115949 4.714102 4.781943 4.153249 5.548941 2.742501 4.132512 5.844245 6.672202 3.810053 3.174985 2.751651 4.373465 3.248429 5.341101 3.830892 4.511458 7.772552 6.568813 3.100623 2.509992 7.077466 8.239871 0.000000 5.975025 3.284659 10.039104 2.187087 5.295552 4.341824 5.285109 4.315332 7.223301 2.768406 5.014994 4.157795 8.293871 2.183756 8.862028 1.110216 6.193603 5.115405 4.975347 6.166763 4.054684 5.075202 7.177303 7.727870 3.778828 2.558989 4.218978 5.956728 5.001928 5.197493 3.624775 3.986885 9.171634 8.047950 2.568124 3.094067 8.153061 9.300737 1.783000 0.000000 4.965832 7.590349 1.014935 11.100300 5.530416 7.169063 6.246829 6.559541 4.179414 8.722961 6.473986 8.494837 2.752892 9.547948 2.077441 10.155454 4.822437 6.821847 6.908957 6.174709 7.208669 6.186781 4.844677 4.368338 8.521379 9.464652 7.336039 6.138576 6.987553 8.458063 9.038810 9.217903 2.605132 3.070360 10.423963 9.067395 2.978632 2.453486 9.423582 10.741411 0.000000 4.533527 6.767887 1.015018 10.027084 4.762298 6.593458 5.939531 5.563221 4.193442 7.752606 5.859151 8.043370 2.786317 8.447192 2.076109 9.177990 3.889267 6.192069 6.670482 6.102736 6.085568 5.065186 4.924950 4.679322 7.467663 8.605461 6.782826 5.758500 6.209671 8.192896 8.614099 8.650423 3.156464 2.615850 9.265807 7.856327 2.425649 2.969439 8.535705 9.861947 1.630983 0.000000 7.218021 4.920827 10.955559 1.015094 6.126649 6.259725 6.904983 5.353109 8.296758 4.607610 5.456326 6.412373 9.161189 3.362851 9.949794 2.076511 6.774687 7.042167 6.469989 7.927774 4.623372 6.193751 8.043719 9.026513 5.496819 4.817268 4.876068 6.322963 4.957754 7.454387 5.819328 6.389525 9.947487 8.657069 3.670684 3.604258 9.342889 10.580664 2.405970 2.486810 11.585543 10.590824 0.000000 7.551722 4.932620 11.117728 1.014924 6.502881 6.288765 7.240763 5.392229 8.809922 4.149203 6.199338 6.430296 9.600261 2.720435 10.164125 2.082532 7.104644 6.871244 7.026925 8.231693 4.654674 6.000788 8.753389 9.512026 4.820656 4.343102 5.697861 7.193630 5.751147 7.511965 6.045284 6.154032 10.498811 9.098901 2.546001 3.031921 9.411525 10.801080 2.980292 2.491509 11.853245 10.728443 1.631032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8767717 0.2292546 0.2128234</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.91933 -9.91145 -9.91004 -9.90884 -9.90674 -9.90620 -9.90307 -9.88424 -9.88379 -9.87702 -9.86943 -0.84674 -0.81078 -0.79312 -0.79136 -0.70677 -0.69785 -0.67492 -0.65036 -0.60983 -0.59814 -0.57828 -0.56139 -0.53958 -0.51569 -0.50103 -0.46756 -0.44808 -0.43382 -0.43097 -0.41709 -0.40883 -0.40633 -0.39975 -0.39275 -0.38627 -0.37010 -0.36468 -0.35608 -0.35247 -0.34428 -0.33740 -0.33254 -0.32605 -0.31865 -0.31540 -0.30951 -0.30367 -0.29692 -0.28932 -0.28698 -0.28533 -0.28104 -0.26957 -0.25817 -0.17218 -0.17064 -0.16332 -0.15560</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="152">0.06646 0.06892 0.07783 0.08419 0.08881 0.09565 0.10073 0.10416 0.11118 0.11656 0.12459 0.12905 0.13346 0.13610 0.13755 0.14006 0.14717 0.14926 0.15187 0.15826 0.16541 0.17017 0.17069 0.17652 0.17925 0.18432 0.18577 0.19381 0.19651 0.19835 0.20517 0.21005 0.21396 0.22080 0.22576 0.22903 0.23208 0.24002 0.24328 0.25041 0.25726 0.26181 0.26385 0.28125 0.28832 0.29559 0.30466 0.31040 0.31459 0.31972 0.32959 0.34114 0.35473 0.35915 0.36159 0.36790 0.37823 0.38399 0.39161 0.39701 0.40390 0.40849 0.41812 0.42719 0.43914 0.44060 0.45410 0.46414 0.47366 0.48468 0.49382 0.49920 0.50471 0.51222 0.52745 0.53598 0.55238 0.57346 0.59484 0.59958 0.62144 0.63335 0.65919 0.67689 0.69947 0.74515 0.76592 0.79166 0.83477 0.84455 0.86106 0.89419 0.91067 0.91529 0.92090 0.93293 0.94844 0.95199 0.96590 0.97127 0.98386 0.98579 0.99194 1.00725 1.02202 1.02817 1.03581 1.05304 1.06166 1.08069 1.08838 1.09108 1.10167 1.11869 1.12535 1.12923 1.14765 1.16605 1.17350 1.20223 1.22138 1.23126 1.25613 1.26792 1.28178 1.28941 1.31584 1.33863 1.35162 1.37446 1.40263 1.47595 1.49771 1.54295 1.59815 1.63972 22.47998 22.52808 22.55000 22.57308 22.61165 22.63033 22.65197 22.65658 22.67329 22.67932 22.68000 22.71370 31.48261 31.48604 31.56374 31.56681</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.7316 -102.1545 -105.6915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2116 11.1366 0.3411</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7943 -0.6287 -4.1656 -7.2116 11.1366 0.3411</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">99.9853 -22.2084 -8.1478 -39.6457 6.6173 -68.9948 41.0938 -0.3413 8.1016 -4.3793</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4946.1900 -1208.4181 -761.8037 -79.8462 313.3166 -137.5245 59.2463 97.0160 28.3012 -1112.2532 -1153.8871 -314.1638 -13.7539 -2.9960 16.4949</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-1.457556"
                                 y3="-0.505174"
                                 z3="-0.326844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.366126"
                                 y3="-0.476192"
                                 z3="0.340738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.153015"
                                 y3="1.366155"
                                 z3="1.317285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.868135"
                                 y3="2.022385"
                                 z3="-0.655591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.692337"
                                 y3="0.772895"
                                 z3="-0.372365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.593345"
                                 y3="-1.757147"
                                 z3="0.404672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.597274"
                                 y3="-1.680311"
                                 z3="-0.578447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="0.4647"
                                 y3="0.667694"
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                                 id="a9"
                                 x3="-2.717153"
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                                 z3="-1.106831">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.57177"
                                 y3="-0.468644"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.191682"
                                 z3="-1.779646">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.458049"
                                 y3="-2.985549"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-3.752045"
                                 y3="0.516008"
                                 z3="-0.653921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a14"
                                 x3="3.505878"
                                 y3="0.737996"
                                 z3="0.971958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.151777"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.856252"
                                 z3="-0.491821">
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                           <atom elementType="H"
                                 id="a17"
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                                 y3="1.568828"
                                 z3="0.00078">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a18"
                                 x3="0.165525"
                                 y3="-1.89089"
                                 z3="1.433639">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="-0.191074"
                                 y3="-1.705183"
                                 z3="-1.621609">
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                                 id="a20"
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                                 y3="-2.589069"
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                                 id="a21"
                                 x3="1.050464"
                                 y3="1.602591"
                                 z3="0.609329">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="0.026523"
                                 y3="0.570008"
                                 z3="1.669155">
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                              </property>
                           </atom>
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                                 id="a23"
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                                 y3="-0.429736"
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                                 z3="-0.961266">
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                                 x3="2.286325"
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                                 id="a26"
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                                 y3="-1.389407"
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                                 id="a27"
                                 x3="0.60886"
                                 y3="0.503872"
                                 z3="-2.130568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.997793"
                                 y3="1.206959"
                                 z3="-2.522755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.25203"
                                 y3="2.209012"
                                 z3="-1.736936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.808268"
                                 y3="-3.864054"
                                 z3="-0.116888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.032276"
                                 y3="-2.795311"
                                 z3="-0.873548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.165045"
                                 y3="-3.253916"
                                 z3="0.855188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.658178"
                                 y3="0.39875"
                                 z3="-1.283888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.375956"
                                 y3="1.541797"
                                 z3="-0.845697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.388236"
                                 y3="0.614684"
                                 z3="1.634872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.033796"
                                 y3="1.693155"
                                 z3="1.266578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.24694"
                                 y3="0.478304"
                                 z3="1.468718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.547194"
                                 y3="-0.630315"
                                 z3="1.023116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.089145"
                                 y3="0.998096"
                                 z3="-1.136073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.433719"
                                 y3="-0.117708"
                                 z3="-0.796872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.05502"
                                 y3="1.308396"
                                 z3="0.832383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.808646"
                                 y3="2.331377"
                                 z3="1.350621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.065345"
                                 y3="2.270885"
                                 z3="-1.62984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.727043"
                                 y3="1.968156"
                                 z3="-0.097532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H28N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H28N4/c1-11-9-16(8-4-6-14)12(2)10-15(11)7-3-5-13/h11-12H,3-10,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,9,10,8,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:44NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s6;s2s5;s1;s2;s5;s6;s9;s10;s3s13;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.901669 0.000000 4.456619 6.844493 0.000000 6.819897 4.415838 10.234565 0.000000 1.490334 2.511176 4.806717 5.706162 0.000000 2.511721 1.497372 6.603675 5.803693 2.942427 0.000000 1.477950 2.479867 5.799097 6.602015 2.463681 1.545962 0.000000 2.451779 1.487409 5.700989 4.786615 1.542951 2.439915 2.851800 0.000000 1.481903 4.332716 3.928775 8.018440 2.521421 3.838039 2.465386 3.826158 0.000000 4.313867 1.488402 7.940375 3.869368 3.835462 2.495717 3.836931 2.460998 5.775935 0.000000 2.573583 3.109157 5.861491 5.237594 1.555251 3.750221 3.140978 2.560983 3.143850 4.391490 0.000000 3.846614 2.527600 8.015282 6.099885 4.350866 1.543097 2.515016 3.831750 4.976523 2.987398 4.846170 0.000000 2.532681 5.307493 2.563420 8.750810 3.083355 5.016997 3.844748 4.414279 1.544959 6.666890 3.806143 6.316971 0.000000 5.279019 2.539927 8.688513 2.480789 4.408336 3.876906 5.008774 3.059729 6.683969 1.544953 4.621614 4.347981 7.441116 0.000000 3.069645 5.607653 1.478041 9.288170 3.686359 5.225972 4.350968 4.629177 2.590904 6.788154 4.826485 6.593774 1.553277 7.666736 0.000000 5.602887 3.045372 9.319432 1.478021 4.669515 4.366750 5.229386 3.693893 6.863352 2.575315 4.362369 4.624890 7.736136 1.541629 8.248626 0.000000 2.101670 3.430429 4.013466 6.286007 1.108135 3.881794 3.388943 2.140023 2.736425 4.597407 2.173096 5.359669 2.687998 5.037732 3.139271 5.411723 0.000000 2.766568 2.153426 6.237688 6.464761 3.330664 1.122359 2.162104 2.694628 4.073615 2.803793 4.466151 2.185901 5.049596 4.275763 4.917834 5.075979 4.046167 0.000000 2.172652 2.790358 6.533841 6.357952 2.820062 2.173437 1.119734 3.344979 2.829941 4.147308 2.901195 2.675723 4.307043 5.134508 5.112536 5.019238 3.838512 3.081589 0.000000 2.101245 3.427093 5.852740 7.636610 3.403163 2.164444 1.107080 3.822575 2.626996 4.646277 4.141093 2.747827 4.015025 5.946922 4.375349 6.229801 4.184458 2.433646 1.793070 0.000000 3.407236 2.119699 6.248220 4.043620 2.165519 3.396864 3.860479 1.103759 4.660680 2.639964 2.718255 4.639818 5.083360 2.628323 5.347088 3.212774 2.493145 3.696893 4.178501 4.880041 0.000000 2.709708 2.157258 5.252168 5.563727 2.173874 2.708479 3.241107 1.120092 4.057261 2.786522 3.510437 4.160149 4.435896 3.552495 4.263329 4.510153 2.392304 2.476047 4.006616 3.998834 1.799421 0.000000 2.172635 4.665842 4.740546 7.957955 2.869940 4.291543 2.828542 4.286214 1.120431 6.152783 2.896985 5.257175 2.185164 6.931803 3.544400 6.860448 3.202098 4.767244 2.737929 3.087308 4.997216 4.756963 0.000000 2.091245 4.826675 4.202037 8.787875 3.434783 3.996771 2.591508 4.537555 1.109366 6.221503 4.126613 4.939220 2.168077 7.303806 2.825318 7.540077 3.718999 4.110056 3.042548 2.263709 5.484671 4.640072 1.782997 0.000000 4.572451 2.163028 7.731694 4.662633 4.197378 2.835166 4.241346 2.723166 6.052300 1.121957 5.055904 3.452853 6.797341 2.184615 6.660002 3.530990 4.784836 2.680805 4.791715 4.915253 2.964769 2.577191 6.604630 6.430479 0.000000 4.873041 2.107875 8.749181 4.168272 4.615756 2.647638 4.074905 3.398392 6.289751 1.104096 5.048026 2.511332 7.345832 2.158066 7.512189 2.824720 5.488519 3.051421 4.259259 4.749838 3.673968 3.742048 6.603050 6.604125 1.788630 0.000000 2.922614 2.764296 6.769818 4.756350 2.203807 3.397041 2.938451 2.782106 3.632594 3.997696 1.103527 4.202410 4.604142 4.251258 5.613451 3.760309 3.095309 4.316828 2.403926 3.966805 2.984834 3.844658 3.286900 4.444052 4.840475 4.456862 0.000000 2.822199 4.076850 5.660134 6.209697 2.214925 4.459537 3.503866 3.528666 2.829426 5.432219 1.105448 5.498819 3.399390 5.719790 4.683641 5.382883 2.575950 5.157813 3.153321 4.333011 3.763221 4.362000 2.271876 3.831238 6.077150 6.030460 1.797074 0.000000 3.503977 3.573270 6.265237 4.744740 2.194611 4.520332 4.146112 2.843383 4.093743 4.610433 1.105903 5.624748 4.480157 4.482134 5.418191 4.152117 2.459851 5.183553 3.940884 5.181135 2.551510 3.786641 3.871691 5.130496 5.267399 5.371188 1.785994 1.784287 0.000000 4.057106 3.463847 8.059083 7.170975 4.880407 2.181117 2.637673 4.607836 4.946890 4.050762 5.413035 1.105653 6.345848 5.444405 6.603390 5.696442 5.853374 2.590488 2.814887 2.414093 5.519987 4.843757 5.233564 4.669947 4.398951 3.584500 4.813881 5.896204 6.309999 0.000000 4.209814 2.701215 8.587546 5.594623 4.517388 2.186814 2.871383 4.092617 5.263772 3.171781 4.648567 1.105594 6.668690 4.249901 7.163851 4.153726 5.600489 3.102555 2.586747 3.282216 4.743883 4.670520 5.319623 5.338100 3.924815 2.598605 3.806682 5.283878 5.381261 1.792467 0.000000 4.698513 2.935759 8.666752 6.117884 5.087900 2.216648 3.487399 4.279631 5.921317 2.837525 5.674741 1.103257 7.176468 4.212699 7.291737 4.688657 6.038581 2.488077 3.752919 3.682198 4.988828 4.456256 6.285975 5.876979 3.113631 2.111891 5.045536 6.427555 6.342107 1.777089 1.793454 0.000000 3.460779 6.300569 2.819014 9.684089 4.086411 5.922636 4.616393 5.479870 2.162472 7.698146 4.575247 7.116598 1.109813 8.476776 2.185016 8.681406 3.721703 5.991287 4.949304 4.635158 6.133685 5.540416 2.453585 2.477929 7.865138 8.326984 5.335692 3.947962 5.252851 7.029610 7.425131 8.029570 0.000000 2.852991 5.288407 2.804867 8.260275 2.831442 5.310537 4.263153 4.210797 2.197145 6.607389 3.348439 6.683569 1.109263 7.163072 2.186107 7.391236 2.180142 5.433305 4.613935 4.679028 4.659827 4.341165 2.537551 3.097704 6.789988 7.385805 4.313576 2.929215 3.794966 6.874744 6.932550 7.522936 1.772755 0.000000 6.267033 3.463805 9.576067 2.730960 5.465002 4.641139 5.917862 4.047323 7.702726 2.156550 5.732038 4.904441 8.456505 1.110503 8.579759 2.179912 6.058365 4.914233 6.079188 6.781478 3.628833 4.362077 7.992725 8.266585 2.468789 2.440393 5.336150 6.829785 5.569486 5.995325 4.844666 4.529520 9.508070 8.203380 0.000000 5.248227 2.888662 8.193496 2.677297 4.173377 4.313151 5.288578 2.835616 6.609402 2.211258 4.456048 5.084166 7.149939 1.105436 7.315412 2.162882 4.580940 4.593502 5.503645 6.270638 2.091360 3.235309 6.904097 7.333427 2.534130 3.095445 4.339966 5.554201 4.126188 6.144064 5.072426 5.039591 8.206511 6.750521 1.770098 0.000000 2.719038 4.843942 2.108159 8.529438 3.162652 4.569159 3.983871 3.807099 2.819015 5.900782 4.524361 6.011874 2.182235 6.776043 1.104565 7.492770 2.622618 4.154422 4.863749 4.147050 4.524406 3.280875 3.852424 3.163968 5.679540 6.675296 5.274724 4.639122 5.051174 6.149384 6.638741 6.602686 3.094312 2.550329 7.638201 6.400341 0.000000 3.374005 5.954556 2.106999 9.924882 4.333161 5.298807 4.389688 5.191186 2.809672 7.123344 5.500156 6.523294 2.181460 8.168651 1.107803 8.782431 3.999351 4.895641 5.208233 4.134393 6.040766 4.772528 3.808309 2.590239 6.952722 7.729689 6.149552 5.342941 6.221914 6.359060 7.181502 7.208720 2.528549 3.095533 9.042465 7.932793 1.765859 0.000000 4.856662 2.706158 8.607418 2.108278 3.864398 4.024211 4.590696 3.187767 6.006105 2.817709 3.337040 4.465549 6.875082 2.164513 7.530858 1.104424 4.634189 4.847392 4.278235 5.645674 2.751011 4.175191 5.907158 6.746487 3.830825 3.208981 2.717552 4.320830 3.142702 5.466410 3.946623 4.785258 7.771877 6.494418 3.084279 2.501780 6.870305 8.101079 0.000000 5.922683 3.291321 9.928594 2.188304 5.220137 4.345106 5.272602 4.294544 7.169911 2.762534 4.895133 4.218945 8.211502 2.172988 8.755090 1.119001 6.093390 5.131942 4.958727 6.175979 4.047622 5.096825 7.123594 7.725504 3.786121 2.555959 4.098128 5.851046 4.876871 5.257507 3.597551 4.208561 9.119567 7.984195 2.540047 3.081693 8.029984 9.177795 1.779875 0.000000 5.076368 7.648520 1.025708 11.047133 5.522367 7.333569 6.380423 6.553863 4.279112 8.816156 6.431004 8.688690 2.853186 9.578914 2.113924 10.127060 4.768290 7.020834 7.034884 6.343861 7.115068 6.183086 4.960771 4.445692 8.659548 9.589121 7.337140 6.069825 6.869599 8.646390 9.227944 9.401312 2.693924 3.169828 10.496991 9.107312 2.996546 2.463435 9.358785 10.709896 0.000000 4.699970 6.857851 1.025357 9.887389 4.726685 6.840494 6.127855 5.574657 4.318136 7.894901 5.703182 8.320331 2.903475 8.474288 2.113160 9.095129 3.774684 6.525091 6.815420 6.351903 5.950615 5.155846 5.042573 4.807002 7.696686 8.787742 6.693865 5.548870 5.929455 8.490387 8.833350 8.948370 3.270830 2.738586 9.360047 7.868818 2.426264 2.991193 8.386680 9.799544 1.693667 0.000000 7.207811 5.011370 10.673283 1.024600 6.080799 6.353193 6.984456 5.376040 8.290369 4.669850 5.356840 6.593243 9.043139 3.398682 9.726607 2.117860 6.672879 7.121341 6.590836 8.029299 4.645402 6.258281 8.092899 9.089534 5.551217 4.903038 4.820095 6.220199 4.814903 7.619003 5.952968 6.716437 9.908151 8.508937 3.722878 3.584717 9.050330 10.385376 2.401908 2.607329 11.430285 10.314189 0.000000 7.601869 5.018418 10.988166 1.025716 6.535490 6.362779 7.317074 5.470996 8.865865 4.196730 6.190308 6.541088 9.605801 2.755119 10.048308 2.112293 7.105989 6.940260 7.130241 8.311720 4.743805 6.129596 8.864354 9.592623 4.863876 4.377253 5.698523 7.189197 5.720264 7.629508 6.078168 6.392616 10.569924 9.143639 2.574008 3.031502 9.230665 10.656822 2.996347 2.551978 11.837104 10.640951 1.696307 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8311241 0.2330408 0.2118555</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= 208 208 209 209 209 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="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= 11628 NPrTT= 57036 LenC2= 10575 LenP2D= 33746.</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= 216 RedAO= T EigKep= 2.17D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 209 209 209 209 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">-691.689841009458</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.801191322413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111350312955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.069939055596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268747733183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.070985903671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001046848075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.075941583913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004955680242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076002720474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061136561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076014453624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011733150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076515945398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000501491774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076516667313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000721915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076516654784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076516733316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076516734332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076516734625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076516734634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.076516734614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-692.076516735</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.885737793061e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.058571839952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.453044442871e+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=279905012.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161198 IEndB=      161198 NGot=   939524096 MDV=   664728133</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728133 LenY=   664681036</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=  23436 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">5.85603112e-01 -2.78671262e-01 -7.35208738e-01</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">7 7 7 7 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 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003541841 -0.009643268 -0.014477889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006033375 -0.001981107 0.014300076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004497999 -0.007490736 0.001358540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009124098 -0.007175913 -0.000583252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002297864 0.004894763 0.011922180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001592183 -0.000798764 -0.011794542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002686682 0.005326993 0.014775528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003066272 0.004544822 -0.007357894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002053031 0.000902477 0.004653103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002952350 -0.003804556 -0.007457963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004848385 -0.002850059 -0.004179510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610677 0.000067629 0.002422858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001060595 -0.003483832 -0.002253597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003034467 0.001424320 -0.000673259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001028601 -0.001053502 0.009679431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004531204 0.011546061 -0.003890603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007936050 -0.006530704 -0.001199460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570346 0.002235037 -0.002026657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002679891 -0.000079594 -0.001750687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000662550 0.002966959 0.001022237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004399642 -0.003810234 -0.000414544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000928107 -0.003283394 0.003258868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001210944 -0.001011370 -0.002350481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002011600 0.002641227 0.001526098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004391599 0.000246682 0.003404265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001886709 0.006268812 -0.000210158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002227400 -0.002616412 -0.000438470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005357567 0.001172037 -0.005237924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001388423 0.006986284 0.001072235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005251449 -0.004769509 0.000538497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001322275 0.002432080 -0.005031294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002426360 -0.003289945 0.003838316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002882979 -0.000451702 -0.000536996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001037396 0.000883884 0.000680211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002170686 -0.001596849 0.000642235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003099177 -0.001848825 -0.001479226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867818 0.000894840 -0.005064583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000611035 0.002409527 -0.001291256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005074990 -0.000620819 0.005556602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001222290 -0.004455811 0.001259713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013503037 -0.002185274 -0.006137036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006729197 0.011370410 0.006219719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192936 0.004439774 -0.014396449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009650285 0.001177560 0.012103018</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014775528</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005147617</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083879156376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083887404686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008248310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083887293597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000111089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083887500462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083887502521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083887503186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083887503191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083887503194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-692.083887503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.884136443877e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.053654527521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.450736357812e+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=279905012.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161198 IEndB=      161198 NGot=   939524096 MDV=   664728133</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728133 LenY=   664681036</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-13.979527 -13.976219 -13.962332 -13.960944 -9.919069 -9.918215 -9.911781 -9.909464 -9.907679 -9.905957 -9.904908 -9.904593 -9.884347 -9.883081 -9.880578 -9.871277 -0.848338 -0.811877 -0.786030 -0.784879 -0.705755 -0.695480 -0.672446 -0.648372 -0.609951 -0.595752 -0.579041 -0.560835 -0.539376 -0.515461 -0.500270 -0.463721 -0.447727 -0.435603 -0.433491 -0.415615 -0.408164 -0.406706 -0.399909 -0.392448 -0.384958 -0.367457 -0.363132 -0.358561 -0.352718 -0.341190 -0.337420 -0.332440 -0.327301 -0.317480 -0.314503 -0.307773 -0.304535 -0.295666 -0.288114 -0.286213 -0.283979 -0.280803 -0.270596 -0.262079 -0.166315 -0.164928 -0.158137 -0.149610 0.066472 0.068624 0.077676 0.085353 0.089756 0.099699 0.102938 0.107120 0.110421 0.120548 0.125557 0.132009 0.134021 0.137866 0.141795 0.143922 0.145371 0.146890 0.155173 0.162546 0.169898 0.170831 0.174029 0.175076 0.178372 0.183994 0.185456 0.193167 0.197054 0.198093 0.204326 0.209855 0.214543 0.221363 0.224588 0.227269 0.232991 0.238039 0.243255 0.250664 0.252030 0.254654 0.265345 0.273467 0.290758 0.294038 0.308340 0.312040 0.317277 0.319124 0.327570 0.341505 0.357799 0.359037 0.363040 0.372990 0.378889 0.387143 0.391263 0.396414 0.405856 0.409556 0.419412 0.425121 0.432191 0.436677 0.455561 0.459842 0.470690 0.481907 0.493600 0.496249 0.503956 0.510077 0.526899 0.533569 0.556635 0.577845 0.593160 0.597249 0.619025 0.645699 0.661343 0.678315 0.699623 0.736956 0.766194 0.791776 0.834121 0.847237 0.877962 0.892203 0.911677 0.914103 0.915900 0.933086 0.945526 0.947128 0.959789 0.962888 0.976221 0.991677 0.999948 1.005208 1.026013 1.031119 1.036525 1.056939 1.060355 1.078447 1.089321 1.092480 1.102208 1.114712 1.116985 1.122772 1.143974 1.162041 1.174519 1.200889 1.211069 1.215622 1.254795 1.264602 1.276217 1.284831 1.314603 1.330921 1.337932 1.360161 1.379894 1.463890 1.476270 1.557368 1.597014 1.642678 22.481746 22.529330 22.549389 22.572697 22.613095 22.628459 22.650153 22.655309 22.669373 22.673140 22.677382 22.719355 31.477861 31.479626 31.565579 31.572114</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">22.049161 22.048708 22.050153 22.050080 15.959126 15.958944 15.958611 15.958245 15.957052 15.960178 15.956682 15.960125 15.957219 15.957265 15.956219 15.956446 1.633127 1.769102 1.772721 1.786038 1.411029 1.449462 1.525881 1.472687 1.482428 1.451231 1.518094 1.465275 1.388761 1.388812 1.367864 1.261063 1.028346 1.129745 1.189289 1.172870 1.187052 1.139084 1.164186 1.134122 1.183618 1.153595 1.110266 1.236886 1.177294 1.196166 1.224141 1.072828 1.209419 1.321328 1.164396 1.282418 1.282578 1.242612 1.246917 1.206719 1.221477 1.164848 1.411325 1.462563 1.673984 1.609752 1.664568 1.704641 1.104228 1.160047 1.198246 1.136230 1.174573 1.355917 1.089672 1.186535 1.239800 1.049143 1.238595 1.250933 1.195337 1.169487 1.219739 1.240027 1.216745 1.174745 1.247406 1.226351 1.278971 1.413578 1.205051 1.207144 1.227490 1.208590 1.243508 1.341387 1.245232 1.341823 1.400461 1.620962 1.299980 1.524741 1.356010 1.359450 1.431610 1.442532 1.539287 1.334003 1.415607 1.490277 1.718233 1.601572 1.439062 1.556943 1.614429 1.336575 1.645547 1.416401 1.556416 1.612720 1.639049 1.920160 1.736677 1.745429 1.761211 2.214574 1.781175 1.865757 2.266560 2.065275 1.855519 2.107917 2.241730 2.330762 1.997452 2.151369 2.212975 2.195043 2.451241 2.304159 2.259893 2.148415 2.336273 1.911422 1.982790 2.037726 2.026179 1.954672 2.055857 1.965020 1.944501 2.090210 2.177402 1.942172 2.217049 2.346535 2.683427 2.674026 2.636229 2.738662 2.940959 2.868646 2.922065 2.990065 2.921985 2.899622 3.169267 3.050596 2.758644 2.758083 2.851135 2.892818 2.817594 2.812678 2.933607 2.659122 2.921419 2.641243 2.560179 2.693624 2.711049 2.726855 2.816612 2.715625 2.648859 2.681385 2.745665 2.732332 2.669981 2.708622 2.940380 2.786763 2.884233 2.845533 2.945725 2.941301 2.967000 3.012660 2.856878 3.054458 3.158063 3.179185 3.953326 3.824529 57.406542 57.412394 57.412550 57.415043 57.392574 57.395821 57.398081 57.392141 57.382711 57.379901 57.378463 57.393769 80.073420 80.073264 80.072667 80.072034</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.884136443877D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2769.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T04:25:13.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">N N N N 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.100170 -0.139545 -0.514368 -0.541274 -0.062360 0.031817 -0.421894 -0.389633 -0.339520 -0.327634 -0.749385 -0.775681 -0.428756 -0.426861 -0.402134 -0.399872 0.194371 0.195555 0.192098 0.198756 0.203942 0.203263 0.187355 0.196405 0.190280 0.201513 0.241516 0.216906 0.222344 0.217498 0.229139 0.220147 0.192642 0.197293 0.194568 0.227770 0.239210 0.197174 0.242641 0.177823 0.248202 0.251144 0.260858 0.246859</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="59">-9.91821 -9.91178 -9.90946 -9.90768 -9.90596 -9.90491 -9.90459 -9.88435 -9.88308 -9.88058 -9.87128 -0.84834 -0.81188 -0.78603 -0.78488 -0.70575 -0.69548 -0.67245 -0.64837 -0.60995 -0.59575 -0.57904 -0.56084 -0.53938 -0.51546 -0.50027 -0.46372 -0.44773 -0.43560 -0.43349 -0.41561 -0.40816 -0.40671 -0.39991 -0.39245 -0.38496 -0.36746 -0.36313 -0.35856 -0.35272 -0.34119 -0.33742 -0.33244 -0.32730 -0.31748 -0.31450 -0.30777 -0.30453 -0.29567 -0.28811 -0.28621 -0.28398 -0.28080 -0.27060 -0.26208 -0.16631 -0.16493 -0.15814 -0.14961</array>
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                           <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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</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>
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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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|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="216">1.15935 0.83092 0.82392 0.76415 0.92165 0.90073 1.20081 0.09000 0.03021 0.37325 1.15943 0.83083 0.82891 0.79237 0.92497 0.89872 1.17523 0.09018 0.06398 0.36117 1.15931 0.83120 0.83545 0.74247 0.93433 0.94044 1.19898 0.17022 0.18036 0.55450 1.15931 0.83120 0.83165 0.76970 1.00386 1.08801 0.98225 0.27355 0.41575 0.21835 1.17438 0.81404 0.73021 0.58117 0.87702 0.83148 0.87490 0.05135 0.07867 0.04953 1.17439 0.81406 0.73163 0.54126 0.85810 0.80995 0.91071 0.00715 -0.00777 0.12976 1.17433 0.81410 0.73063 0.64003 0.87744 0.84544 0.90917 0.12530 0.12286 0.17364 1.17432 0.81408 0.72871 0.65781 0.87086 0.86101 0.90391 0.07432 0.13418 0.17429 1.17434 0.81420 0.73154 0.62510 0.81635 0.91927 0.88944 0.05540 0.14988 0.16608 1.17434 0.81418 0.72975 0.63873 0.83196 0.91885 0.87669 0.07321 0.12019 0.15722 1.17423 0.81431 0.72258 0.69551 0.91589 0.91503 0.87978 0.22875 0.23588 0.15897 1.17423 0.81429 0.72357 0.71143 0.90714 0.88671 0.91874 0.20574 0.19271 0.23370 1.17433 0.81415 0.72585 0.62458 0.88488 0.88917 0.87619 0.16528 0.17576 0.09195 1.17431 0.81418 0.72575 0.62314 0.88829 0.89636 0.87223 0.18170 0.14885 0.09332 1.17435 0.81433 0.73128 0.60728 0.87704 0.86704 0.87418 0.17306 0.15653 0.11138 1.17435 0.81432 0.73142 0.61294 0.87835 0.84038 0.89740 0.16259 0.11589 0.14515 0.52022 0.27738 0.51178 0.29947 0.51114 0.30691 0.51643 0.28655 0.51739 0.27731 0.51041 0.29294 0.51324 0.30378 0.51519 0.28721 0.51188 0.30704 0.51871 0.27011 0.50900 0.25187 0.51223 0.27241 0.50965 0.27702 0.51013 0.27566 0.50788 0.26565 0.51319 0.26640 0.51274 0.29537 0.51464 0.28692 0.51311 0.29647 0.51398 0.25986 0.51404 0.25154 0.51553 0.28558 0.51548 0.24506 0.51438 0.31375 0.50434 0.23929 0.50401 0.23608 0.50387 0.22634 0.50380 0.24215</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">N N N N 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.094993 -0.125777 -0.547265 -0.573621 -0.062747 0.030770 -0.412935 -0.393496 -0.341602 -0.335123 -0.740946 -0.768266 -0.422150 -0.418110 -0.386455 -0.372774 0.202400 0.188753 0.181950 0.197017 0.205294 0.196646 0.182985 0.197609 0.181082 0.211182 0.239130 0.215361 0.213326 0.214209 0.226474 0.220416 0.191891 0.198436 0.190420 0.226158 0.234425 0.198890 0.239453 0.171872 0.256364 0.259910 0.269790 0.254049</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.19201517e-01 -2.20789358e-01 -6.80987154e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0655 -0.5612 -1.7309</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1086</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.5470 -100.7549 -106.0108</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0086 8.7537 -1.7080</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5572 -0.6506 -5.9066 -4.0086 8.7537 -1.7080</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.1857 -14.5436 -6.1787 -31.1956 10.1848 -56.5928 36.8761 -1.0149 3.4655 -4.8289</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4724.9275 -1300.0078 -733.4735 35.8498 222.3259 -94.1070 30.4985 61.7310 3.4423 -1079.2642 -1120.5536 -327.8625 -65.4782 -22.7888 47.9669</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">-692.0838875</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.879E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.472E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.8751268,-0.483721,-4.3914058,-2.9803198,6.5081862,-1.2698809</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H28N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4192015 -0.2207894 -0.6809872</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.45755605"
                        y3="-0.50517435"
                        z3="-0.32684386">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003440 -0.000005841 0.000001721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006477 -0.000020737 0.000052134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012208 -0.000001583 -0.000020668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010931 -0.000001934 0.000026913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001231 0.000023670 0.000016304</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        x3="5.7270435"
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
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                  <bond atomRefs2="a4 a16" order="S"/>
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                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
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                  <bond atomRefs2="a14 a36" order="S"/>
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                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H28N4/c1-11-9-16(8-4-6-14)12(2)10-15(11)7-3-5-13/h11-12H,3-10,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,9,10,8,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:44NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s6;s2s5;s1;s2;s5;s6;s9;s10;s3s13;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H28N4)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="4.86814"
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                        id="a11"
                        x3="-0.17952"
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                        z3="-1.77965"/>
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                        id="a12"
                        x3="1.45805"
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                        id="a13"
                        x3="-3.75205"
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                        z3="-0.65392"/>
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                        id="a14"
                        x3="3.50588"
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                        z3="0.97196"/>
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                        y3="-0.4975"
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                  <atom elementType="H"
                        id="a28"
                        x3="-0.99779"
                        y3="1.20696"
                        z3="-2.52276"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.25203"
                        y3="2.20901"
                        z3="-1.73694"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.80827"
                        y3="-3.86405"
                        z3="-0.11689"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.03228"
                        y3="-2.79531"
                        z3="-0.87355"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.16505"
                        y3="-3.25392"
                        z3="0.85519"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.65818"
                        y3="0.39875"
                        z3="-1.28389"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.37596"
                        y3="1.5418"
                        z3="-0.8457"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.38824"
                        y3="0.61468"
                        z3="1.63487"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0338"
                        y3="1.69316"
                        z3="1.26658"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.24694"
                        y3="0.4783"
                        z3="1.46872"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.54719"
                        y3="-0.63032"
                        z3="1.02312"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.08915"
                        y3="0.9981"
                        z3="-1.13607"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.43372"
                        y3="-0.11771"
                        z3="-0.79687"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.05502"
                        y3="1.3084"
                        z3="0.83238"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.80865"
                        y3="2.33138"
                        z3="1.35062"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.06534"
                        y3="2.27089"
                        z3="-1.62984"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.72704"
                        y3="1.96816"
                        z3="-0.09753"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C12H28N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</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/C12H28N4/c1-11-9-16(8-4-6-14)12(2)10-15(11)7-3-5-13/h11-12H,3-10,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,9,10,8,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:44NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s6;s2s5;s1;s2;s5;s6;s9;s10;s3s13;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13180.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=000225321-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225321</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">14 14 14 14 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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">2 2 2 2 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 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">0.000719 0.000129 0.082901 0.026091</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.104256e-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">1222.4206250647</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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="N"
                                 id="a1"
                                 x3="-1.457556"
                                 y3="-0.505174"
                                 z3="-0.326844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.366126"
                                 y3="-0.476192"
                                 z3="0.340738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.153015"
                                 y3="1.366155"
                                 z3="1.317285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.868135"
                                 y3="2.022385"
                                 z3="-0.655591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.692337"
                                 y3="0.772895"
                                 z3="-0.372365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.593345"
                                 y3="-1.757147"
                                 z3="0.404672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.597274"
                                 y3="-1.680311"
                                 z3="-0.578447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4647"
                                 y3="0.667694"
                                 z3="0.642966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.717153"
                                 y3="-0.537923"
                                 z3="-1.106831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.57177"
                                 y3="-0.468644"
                                 z3="1.213497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.179521"
                                 y3="1.191682"
                                 z3="-1.779646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.458049"
                                 y3="-2.985549"
                                 z3="0.051877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.752045"
                                 y3="0.516008"
                                 z3="-0.653921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.505878"
                                 y3="0.737996"
                                 z3="0.971958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.151777"
                                 y3="0.388473"
                                 z3="0.841611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.974906"
                                 y3="0.856252"
                                 z3="-0.491821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.367035"
                                 y3="1.568828"
                                 z3="0.00078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.165525"
                                 y3="-1.89089"
                                 z3="1.433639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.191074"
                                 y3="-1.705183"
                                 z3="-1.621609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.215275"
                                 y3="-2.589069"
                                 z3="-0.444809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.050464"
                                 y3="1.602591"
                                 z3="0.609329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.026523"
                                 y3="0.570008"
                                 z3="1.669155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.541706"
                                 y3="-0.429736"
                                 z3="-2.208139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.156829"
                                 y3="-1.545985"
                                 z3="-0.961266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.286325"
                                 y3="-0.497498"
                                 z3="2.298152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.145116"
                                 y3="-1.389407"
                                 z3="1.007348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.60886"
                                 y3="0.503872"
                                 z3="-2.130568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.997793"
                                 y3="1.206959"
                                 z3="-2.522755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.25203"
                                 y3="2.209012"
                                 z3="-1.736936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.808268"
                                 y3="-3.864054"
                                 z3="-0.116888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.032276"
                                 y3="-2.795311"
                                 z3="-0.873548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.165045"
                                 y3="-3.253916"
                                 z3="0.855188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.658178"
                                 y3="0.39875"
                                 z3="-1.283888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.375956"
                                 y3="1.541797"
                                 z3="-0.845697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.388236"
                                 y3="0.614684"
                                 z3="1.634872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.033796"
                                 y3="1.693155"
                                 z3="1.266578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.24694"
                                 y3="0.478304"
                                 z3="1.468718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.547194"
                                 y3="-0.630315"
                                 z3="1.023116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.089145"
                                 y3="0.998096"
                                 z3="-1.136073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.433719"
                                 y3="-0.117708"
                                 z3="-0.796872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.05502"
                                 y3="1.308396"
                                 z3="0.832383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.808646"
                                 y3="2.331377"
                                 z3="1.350621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.065345"
                                 y3="2.270885"
                                 z3="-1.62984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.727043"
                                 y3="1.968156"
                                 z3="-0.097532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H28N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H28N4/c1-11-9-16(8-4-6-14)12(2)10-15(11)7-3-5-13/h11-12H,3-10,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,9,10,8,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:44NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s6;s2s5;s1;s2;s5;s6;s9;s10;s3s13;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.901669 0.000000 4.456619 6.844493 0.000000 6.819897 4.415838 10.234565 0.000000 1.490333 2.511176 4.806716 5.706163 0.000000 2.511722 1.497372 6.603676 5.803693 2.942427 0.000000 1.477950 2.479868 5.799097 6.602015 2.463681 1.545963 0.000000 2.451779 1.487409 5.700989 4.786614 1.542951 2.439915 2.851800 0.000000 1.481903 4.332717 3.928775 8.018441 2.521421 3.838039 2.465386 3.826159 0.000000 4.313868 1.488403 7.940375 3.869368 3.835462 2.495717 3.836931 2.460999 5.775935 0.000000 2.573583 3.109157 5.861490 5.237595 1.555250 3.750221 3.140978 2.560983 3.143849 4.391491 0.000000 3.846614 2.527600 8.015282 6.099885 4.350867 1.543097 2.515016 3.831751 4.976524 2.987398 4.846171 0.000000 2.532681 5.307493 2.563420 8.750810 3.083355 5.016998 3.844749 4.414279 1.544959 6.666890 3.806142 6.316972 0.000000 5.279018 2.539927 8.688513 2.480789 4.408337 3.876906 5.008774 3.059729 6.683969 1.544953 4.621615 4.347981 7.441116 0.000000 3.069645 5.607653 1.478041 9.288170 3.686359 5.225972 4.350968 4.629177 2.590904 6.788154 4.826484 6.593774 1.553276 7.666736 0.000000 5.602887 3.045373 9.319432 1.478021 4.669516 4.366750 5.229387 3.693893 6.863353 2.575315 4.362370 4.624890 7.736137 1.541629 8.248626 0.000000 2.101670 3.430430 4.013466 6.286007 1.108135 3.881794 3.388944 2.140023 2.736425 4.597408 2.173096 5.359670 2.687999 5.037733 3.139271 5.411724 0.000000 2.766568 2.153427 6.237688 6.464762 3.330665 1.122359 2.162105 2.694628 4.073615 2.803794 4.466151 2.185901 5.049596 4.275763 4.917834 5.075980 4.046168 0.000000 2.172652 2.790358 6.533841 6.357952 2.820061 2.173437 1.119734 3.344979 2.829941 4.147308 2.901196 2.675724 4.307044 5.134508 5.112535 5.019239 3.838513 3.081589 0.000000 2.101246 3.427093 5.852740 7.636610 3.403162 2.164444 1.107080 3.822574 2.626996 4.646277 4.141093 2.747827 4.015026 5.946922 4.375349 6.229801 4.184458 2.433645 1.793070 0.000000 3.407236 2.119699 6.248220 4.043620 2.165519 3.396864 3.860479 1.103759 4.660681 2.639963 2.718255 4.639818 5.083361 2.628323 5.347088 3.212774 2.493145 3.696892 4.178501 4.880040 0.000000 2.709708 2.157258 5.252169 5.563726 2.173874 2.708478 3.241107 1.120092 4.057261 2.786522 3.510436 4.160149 4.435896 3.552494 4.263329 4.510153 2.392304 2.476047 4.006616 3.998834 1.799420 0.000000 2.172635 4.665842 4.740546 7.957955 2.869940 4.291544 2.828542 4.286214 1.120431 6.152783 2.896985 5.257175 2.185165 6.931803 3.544400 6.860448 3.202098 4.767244 2.737929 3.087308 4.997216 4.756963 0.000000 2.091245 4.826675 4.202037 8.787875 3.434782 3.996771 2.591508 4.537555 1.109366 6.221503 4.126612 4.939221 2.168077 7.303806 2.825317 7.540077 3.718999 4.110057 3.042548 2.263710 5.484671 4.640072 1.782998 0.000000 4.572451 2.163028 7.731693 4.662633 4.197379 2.835165 4.241345 2.723166 6.052300 1.121957 5.055904 3.452852 6.797341 2.184616 6.660001 3.530991 4.784837 2.680805 4.791715 4.915252 2.964768 2.577191 6.604630 6.430479 0.000000 4.873041 2.107875 8.749181 4.168271 4.615756 2.647638 4.074905 3.398392 6.289752 1.104096 5.048026 2.511332 7.345832 2.158065 7.512188 2.824720 5.488519 3.051421 4.259260 4.749838 3.673968 3.742047 6.603050 6.604125 1.788630 0.000000 2.922613 2.764296 6.769817 4.756350 2.203807 3.397041 2.938451 2.782105 3.632594 3.997696 1.103528 4.202410 4.604142 4.251258 5.613451 3.760310 3.095309 4.316828 2.403925 3.966804 2.984834 3.844657 3.286899 4.444052 4.840474 4.456862 0.000000 2.822199 4.076850 5.660134 6.209697 2.214925 4.459537 3.503866 3.528666 2.829426 5.432219 1.105447 5.498819 3.399391 5.719790 4.683641 5.382882 2.575950 5.157813 3.153321 4.333011 3.763221 4.361999 2.271876 3.831238 6.077150 6.030459 1.797074 0.000000 3.503976 3.573270 6.265236 4.744740 2.194610 4.520332 4.146112 2.843382 4.093743 4.610433 1.105903 5.624749 4.480156 4.482134 5.418190 4.152117 2.459850 5.183553 3.940884 5.181135 2.551510 3.786640 3.871690 5.130496 5.267399 5.371188 1.785994 1.784287 0.000000 4.057107 3.463847 8.059084 7.170975 4.880408 2.181118 2.637673 4.607836 4.946891 4.050762 5.413036 1.105653 6.345849 5.444405 6.603389 5.696443 5.853375 2.590488 2.814888 2.414093 5.519987 4.843757 5.233564 4.669948 4.398951 3.584500 4.813881 5.896204 6.309999 0.000000 4.209815 2.701214 8.587547 5.594622 4.517388 2.186813 2.871383 4.092617 5.263772 3.171780 4.648567 1.105594 6.668691 4.249900 7.163851 4.153726 5.600489 3.102555 2.586747 3.282216 4.743882 4.670520 5.319623 5.338101 3.924814 2.598605 3.806681 5.283878 5.381260 1.792468 0.000000 4.698513 2.935759 8.666752 6.117884 5.087900 2.216647 3.487398 4.279630 5.921317 2.837525 5.674741 1.103256 7.176468 4.212699 7.291737 4.688658 6.038581 2.488077 3.752918 3.682197 4.988827 4.456256 6.285974 5.876979 3.113630 2.111891 5.045535 6.427554 6.342107 1.777089 1.793453 0.000000 3.460779 6.300569 2.819013 9.684089 4.086411 5.922636 4.616393 5.479870 2.162472 7.698146 4.575247 7.116599 1.109813 8.476776 2.185016 8.681406 3.721703 5.991287 4.949304 4.635159 6.133685 5.540417 2.453586 2.477928 7.865138 8.326984 5.335692 3.947963 5.252851 7.029610 7.425132 8.029570 0.000000 2.852991 5.288407 2.804867 8.260275 2.831442 5.310537 4.263153 4.210797 2.197145 6.607390 3.348438 6.683570 1.109263 7.163072 2.186107 7.391236 2.180142 5.433305 4.613935 4.679028 4.659827 4.341165 2.537551 3.097704 6.789988 7.385805 4.313576 2.929215 3.794966 6.874745 6.932550 7.522936 1.772755 0.000000 6.267032 3.463805 9.576066 2.730961 5.465003 4.641139 5.917862 4.047323 7.702726 2.156549 5.732038 4.904442 8.456505 1.110503 8.579759 2.179913 6.058365 4.914233 6.079188 6.781478 3.628832 4.362077 7.992724 8.266585 2.468789 2.440392 5.336150 6.829785 5.569486 5.995326 4.844666 4.529520 9.508070 8.203380 0.000000 5.248227 2.888662 8.193496 2.677298 4.173378 4.313150 5.288578 2.835616 6.609402 2.211258 4.456048 5.084166 7.149939 1.105437 7.315412 2.162883 4.580940 4.593503 5.503645 6.270637 2.091359 3.235308 6.904096 7.333427 2.534131 3.095445 4.339967 5.554200 4.126188 6.144064 5.072426 5.039591 8.206511 6.750521 1.770098 0.000000 2.719038 4.843943 2.108159 8.529438 3.162652 4.569160 3.983872 3.807099 2.819015 5.900783 4.524360 6.011875 2.182235 6.776043 1.104565 7.492771 2.622618 4.154423 4.863749 4.147050 4.524406 3.280876 3.852424 3.163967 5.679540 6.675297 5.274723 4.639122 5.051174 6.149385 6.638741 6.602686 3.094311 2.550329 7.638201 6.400341 0.000000 3.374006 5.954557 2.107000 9.924883 4.333161 5.298808 4.389688 5.191187 2.809673 7.123344 5.500156 6.523295 2.181461 8.168651 1.107803 8.782432 3.999351 4.895641 5.208233 4.134393 6.040767 4.772529 3.808310 2.590239 6.952722 7.729690 6.149552 5.342942 6.221914 6.359060 7.181502 7.208719 2.528549 3.095534 9.042465 7.932792 1.765859 0.000000 4.856662 2.706158 8.607417 2.108278 3.864398 4.024211 4.590697 3.187767 6.006106 2.817709 3.337040 4.465549 6.875083 2.164512 7.530858 1.104424 4.634189 4.847392 4.278236 5.645674 2.751011 4.175191 5.907158 6.746488 3.830825 3.208981 2.717552 4.320830 3.142702 5.466410 3.946622 4.785257 7.771877 6.494418 3.084279 2.501780 6.870305 8.101080 0.000000 5.922683 3.291321 9.928594 2.188304 5.220137 4.345105 5.272602 4.294543 7.169911 2.762534 4.895133 4.218945 8.211502 2.172988 8.755089 1.119001 6.093390 5.131942 4.958727 6.175978 4.047622 5.096824 7.123594 7.725504 3.786121 2.555959 4.098128 5.851046 4.876871 5.257507 3.597550 4.208561 9.119567 7.984195 2.540048 3.081694 8.029984 9.177795 1.779875 0.000000 5.076369 7.648521 1.025709 11.047134 5.522368 7.333570 6.380423 6.553863 4.279112 8.816157 6.431004 8.688691 2.853186 9.578915 2.113925 10.127061 4.768290 7.020835 7.034884 6.343862 7.115069 6.183087 4.960771 4.445692 8.659548 9.589122 7.337141 6.069826 6.869599 8.646391 9.227945 9.401313 2.693924 3.169828 10.496991 9.107313 2.996546 2.463436 9.358785 10.709897 0.000000 4.699970 6.857851 1.025356 9.887389 4.726685 6.840494 6.127854 5.574656 4.318136 7.894901 5.703181 8.320331 2.903474 8.474288 2.113160 9.095129 3.774684 6.525091 6.815419 6.351903 5.950614 5.155846 5.042572 4.807001 7.696685 8.787741 6.693865 5.548870 5.929454 8.490387 8.833350 8.948370 3.270829 2.738585 9.360047 7.868817 2.426263 2.991193 8.386679 9.799544 1.693667 0.000000 7.207811 5.011370 10.673283 1.024600 6.080799 6.353193 6.984456 5.376040 8.290369 4.669850 5.356841 6.593243 9.043140 3.398682 9.726607 2.117860 6.672879 7.121342 6.590836 8.029299 4.645402 6.258281 8.092899 9.089534 5.551218 4.903038 4.820096 6.220199 4.814904 7.619003 5.952968 6.716437 9.908152 8.508937 3.722878 3.584718 9.050331 10.385376 2.401908 2.607329 11.430286 10.314190 0.000000 7.601869 5.018418 10.988165 1.025716 6.535489 6.362778 7.317074 5.470996 8.865865 4.196730 6.190308 6.541088 9.605801 2.755118 10.048307 2.112292 7.105988 6.940260 7.130241 8.311719 4.743805 6.129595 8.864353 9.592622 4.863876 4.377252 5.698523 7.189197 5.720264 7.629508 6.078168 6.392616 10.569924 9.143638 2.574007 3.031501 9.230665 10.656822 2.996346 2.551978 11.837104 10.640950 1.696307 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H28N4</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="N"
                                 id="a1"
                                 x3="-1.473878"
                                 y3="0.501653"
                                 z3="0.359559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.341616"
                                 y3="0.537651"
                                 z3="-0.341426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.182999"
                                 y3="-1.247613"
                                 z3="-1.385131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.863257"
                                 y3="-2.018086"
                                 z3="0.410822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.70414"
                                 y3="-0.772818"
                                 z3="0.293833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.564085"
                                 y3="1.816438"
                                 z3="-0.293733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.614331"
                                 y3="1.656477"
                                 z3="0.694067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.440218"
                                 y3="-0.582149"
                                 z3="-0.723412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.724065"
                                 y3="0.466859"
                                 z3="1.154456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.536654"
                                 y3="0.60475"
                                 z3="-1.226143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.173055"
                                 y3="-1.300502"
                                 z3="1.657029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.429108"
                                 y3="3.016296"
                                 z3="0.145838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.761021"
                                 y3="-0.551794"
                                 z3="0.631037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.477409"
                                 y3="-0.613475"
                                 z3="-1.092776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.179178"
                                 y3="-0.306921"
                                 z3="-0.844717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.964444"
                                 y3="-0.846279"
                                 z3="0.351253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.380781"
                                 y3="-1.539187"
                                 z3="-0.133718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.123455"
                                 y3="2.030138"
                                 z3="-1.303618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.195647"
                                 y3="1.599662"
                                 z3="1.731024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.236762"
                                 y3="2.570457"
                                 z3="0.640731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.029289"
                                 y3="-1.514335"
                                 z3="-0.771459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.010621"
                                 y3="-0.404655"
                                 z3="-1.733286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.534995"
                                 y3="0.271822"
                                 z3="2.24146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.168641"
                                 y3="1.48151"
                                 z3="1.095063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.238046"
                                 y3="0.718927"
                                 z3="-2.30159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.109541"
                                 y3="1.508464"
                                 z3="-0.953879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.617332"
                                 y3="-0.639669"
                                 z3="2.052454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.982245"
                                 y3="-1.378412"
                                 z3="2.406132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.261154"
                                 y3="-2.309395"
                                 z3="1.528117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.778646"
                                 y3="3.87585"
                                 z3="0.391876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.015062"
                                 y3="2.755149"
                                 z3="1.046282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.125506"
                                 y3="3.350836"
                                 z3="-0.641745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.659848"
                                 y3="-0.488922"
                                 z3="1.278989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.379413"
                                 y3="-1.588065"
                                 z3="0.735823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.351307"
                                 y3="-0.434014"
                                 z3="-1.754072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.004818"
                                 y3="-1.543997"
                                 z3="-1.457163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.281699"
                                 y3="-0.342688"
                                 z3="-1.487612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.579967"
                                 y3="0.721473"
                                 z3="-0.939597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.086977"
                                 y3="-1.042737"
                                 z3="0.992508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.423834"
                                 y3="0.102096"
                                 z3="0.727695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.079262"
                                 y3="-1.232453"
                                 z3="-0.886572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.836016"
                                 y3="-2.205671"
                                 z3="-1.499511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.072996"
                                 y3="-2.342755"
                                 z3="1.359719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.71519"
                                 y3="-1.915954"
                                 z3="-0.151203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H28N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H28N4/c1-11-9-16(8-4-6-14)12(2)10-15(11)7-3-5-13/h11-12H,3-10,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,9,10,8,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:44NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s6;s2s5;s1;s2;s5;s6;s9;s10;s3s13;s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8311241 0.2330408 0.2118555</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= 11628 NPrTT= 57036 LenC2= 10575 LenP2D= 33746.</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= 216 RedAO= T EigKep= 2.17D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 209 209 209 210 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">-691.701657379679</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.809455658288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107798278609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.077172214984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267716556696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.078652428687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001480213703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083539413581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004886984894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083597776767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058363186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083609551140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011774373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083800615081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191063941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083801298223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000683143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083801295506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083801411321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083801413914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083801414130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083801414103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.083801414100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-692.083801414</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.884140623776e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.053654968753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.450736479897e+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=279905380.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161566 IEndB=      161566 NGot=   939524096 MDV=   664727765</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727765 LenY=   664680668</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=  23436 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= 939523436 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=279756471.</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= 23436 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= 9.73D-15 1.00D-09 XBig12= 1.38D+02 1.53D+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= 9.73D-15 1.00D-09 XBig12= 8.27D+00 3.64D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.15D-02 1.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 3.53D-06 1.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.28D-10 8.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 5.11D-15 4.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 582 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 158.21 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">184.169 -0.836 153.250 -4.428 -0.366 137.201</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">249.493 -3.503 246.082 -5.565 2.307 229.720</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">PT3371.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T04:39:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-13.97952 -13.97622 -13.96233 -13.96094 -9.91906 -9.91821 -9.91179 -9.90946 -9.90767 -9.90595 -9.90489 -9.90459 -9.88435 -9.88308 -9.88057 -9.87127 -0.84833 -0.81188 -0.78603 -0.78488 -0.70575 -0.69548 -0.67245 -0.64837 -0.60995 -0.59575 -0.57904 -0.56083 -0.53937 -0.51546 -0.50027 -0.46372 -0.44773 -0.43560 -0.43349 -0.41561 -0.40816 -0.40670 -0.39991 -0.39245 -0.38495 -0.36745 -0.36313 -0.35856 -0.35272 -0.34119 -0.33742 -0.33244 -0.32730 -0.31748 -0.31450 -0.30778 -0.30453 -0.29566 -0.28812 -0.28621 -0.28397 -0.28080 -0.27060 -0.26208 -0.16632 -0.16492 -0.15814 -0.14962</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">0.06647 0.06863 0.07767 0.08535 0.08976 0.09970 0.10294 0.10713 0.11042 0.12055 0.12557 0.13201 0.13402 0.13788 0.14180 0.14393 0.14537 0.14689 0.15517 0.16256 0.16990 0.17083 0.17404 0.17508 0.17837 0.18399 0.18546 0.19317 0.19706 0.19809 0.20433 0.20985 0.21454 0.22136 0.22459 0.22727 0.23298 0.23804 0.24325 0.25067 0.25203 0.25466 0.26535 0.27347 0.29075 0.29404 0.30834 0.31204 0.31727 0.31913 0.32757 0.34150 0.35779 0.35905 0.36303 0.37299 0.37890 0.38715 0.39127 0.39643 0.40586 0.40957 0.41939 0.42511 0.43219 0.43667 0.45556 0.45984 0.47068 0.48192 0.49360 0.49626 0.50396 0.51008 0.52690 0.53357 0.55663 0.57786 0.59317 0.59726 0.61904 0.64570 0.66134 0.67832 0.69964 0.73697 0.76619 0.79179 0.83411 0.84726 0.87799 0.89225 0.91169 0.91410 0.91591 0.93310 0.94554 0.94712 0.95979 0.96289 0.97622 0.99169 0.99995 1.00520 1.02602 1.03113 1.03654 1.05693 1.06036 1.07844 1.08932 1.09248 1.10222 1.11471 1.11700 1.12277 1.14398 1.16204 1.17452 1.20090 1.21108 1.21562 1.25480 1.26460 1.27621 1.28485 1.31460 1.33093 1.33792 1.36015 1.37989 1.46390 1.47625 1.55737 1.59699 1.64267 22.48175 22.52933 22.54939 22.57270 22.61309 22.62846 22.65015 22.65531 22.66938 22.67313 22.67738 22.71936 31.47786 31.47963 31.56558 31.57212</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">N N N N 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 H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.094784 -0.125692 -0.547262 -0.573648 -0.062939 0.030856 -0.413212 -0.393160 -0.341856 -0.335360 -0.740859 -0.768136 -0.422057 -0.417947 -0.386429 -0.372691 0.202410 0.188672 0.181954 0.197096 0.205222 0.196558 0.183038 0.197639 0.181150 0.211228 0.239112 0.215344 0.213304 0.214173 0.226421 0.220384 0.191885 0.198430 0.190380 0.226107 0.234402 0.198886 0.239427 0.171840 0.256366 0.259910 0.269792 0.254045</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.094784 -0.125692 -0.030986 -0.049811 0.139471 0.219529 -0.034163 0.008620 0.038821 0.057018 -0.073098 -0.107158 -0.031743 -0.001459 0.046859 0.038575</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.26654785e-01 1.67430390e-01 6.91350051e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.84168810e+02 -8.35660330e-01 1.53250033e+02 -4.42767097e+00 -3.66499285e-01 1.37200907e+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">-23.9932 -0.0008 -0.0007 -0.0006 3.8759 15.5621 20.7252 30.6859 41.8090</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">19.6621 30.2716 41.6813 56.6241 72.7992 82.7582 99.2269 135.8412 160.5189 181.9746 191.3264 199.3858 228.3216 247.4206 259.1203 266.3794 278.1124 288.4543 297.0343 306.8437 313.4467 368.9068 395.6933 421.7493 461.6817 480.2904 501.8411 552.4985 560.7006 605.3931 613.8046 647.5056 705.9839 755.8907 769.0785 796.7133 846.9428 854.2462 863.0005 893.1428 915.6605 918.9637 946.9360 951.0006 967.7840 1012.6985 1021.7541 1036.9204 1064.4504 1070.4598 1079.8048 1086.8001 1091.7777 1099.1627 1108.9404 1120.6255 1130.7318 1143.9278 1154.2247 1162.4895 1192.5961 1208.6741 1223.2354 1238.3237 1260.0302 1269.1408 1273.9492 1278.3875 1288.7944 1298.3459 1312.1450 1317.5591 1324.5461 1329.4765 1336.6282 1339.9478 1355.7109 1357.2700 1365.1634 1370.2916 1377.1067 1383.8401 1390.3520 1392.3038 1453.4756 1458.3449 1460.5443 1462.2544 1467.6800 1473.9397 1474.6681 1478.8996 1487.0658 1487.2061 1489.7982 1493.8091 1638.1914 1642.8343 2829.5018 2837.5683 2844.1225 2857.7358 2864.4747 2866.9627 2967.6658 2976.4126 2981.3706 2983.2169 2986.6075 2989.8513 2991.9007 3013.6155 3018.3817 3032.6962 3047.3750 3050.3780 3061.4147 3062.2459 3070.3348 3076.1753 3087.8196 3091.0202 3445.1880 3448.8427 3570.9556 3575.7777</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.0374 3.9500 3.1192 3.7074 1.8730 2.1597 2.5855 2.7876 2.2689 1.9643 1.2052 1.4057 1.3745 1.9637 1.4644 1.9478 2.2938 2.2803 1.8961 2.3953 2.1198 1.9492 3.1345 3.0386 2.6282 2.4395 2.9234 2.4109 2.6466 1.6363 1.3271 2.6345 2.8001 1.4532 1.6126 1.4382 2.2541 1.6882 1.8921 1.9644 1.5255 1.6117 1.4413 1.6164 1.6573 1.6219 1.9409 2.1753 2.4753 2.4426 2.6138 2.1491 3.5511 2.1701 2.5582 1.7540 2.2984 1.7110 2.1234 2.3806 2.3898 2.2662 1.3099 1.4520 1.3085 1.2456 1.2407 1.3229 1.1452 1.2762 1.4165 1.4241 1.1863 1.3264 1.2332 1.3586 1.3914 1.4397 1.2895 1.3024 1.3882 1.2726 1.4307 1.3871 1.0759 1.0791 1.0779 1.0716 1.0581 1.0646 1.0886 1.0759 1.0613 1.0885 1.0553 1.0850 1.0948 1.0895 1.0764 1.0739 1.0715 1.0702 1.0723 1.0711 1.0607 1.0661 1.0376 1.0362 1.0869 1.0674 1.0802 1.0887 1.0958 1.0881 1.0865 1.0879 1.0944 1.1021 1.0980 1.0983 1.0991 1.0996 1.0444 1.0448 1.0972 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0009 0.0021 0.0032 0.0070 0.0058 0.0087 0.0150 0.0303 0.0344 0.0383 0.0260 0.0329 0.0422 0.0708 0.0579 0.0814 0.1045 0.1118 0.0986 0.1329 0.1227 0.1563 0.2892 0.3184 0.3301 0.3316 0.4338 0.4336 0.4902 0.3533 0.2946 0.6508 0.8223 0.4892 0.5620 0.5379 0.9526 0.7258 0.8303 0.9232 0.7536 0.8019 0.7615 0.8613 0.9145 0.9800 1.1939 1.3780 1.6524 1.6491 1.7956 1.4955 2.4939 1.5447 1.8536 1.2977 1.7314 1.3192 1.6668 1.8955 2.0027 1.9506 1.1548 1.3118 1.2240 1.1821 1.1864 1.2738 1.1207 1.2675 1.4370 1.4566 1.2263 1.3813 1.2981 1.4372 1.5067 1.5626 1.4159 1.4408 1.5511 1.4359 1.6295 1.5843 1.3392 1.3522 1.3548 1.3500 1.3429 1.3627 1.3948 1.3865 1.3828 1.4185 1.3800 1.4265 1.7310 1.7325 5.0775 5.0944 5.1067 5.1496 5.1838 5.1871 5.5038 5.5645 5.4340 5.4332 5.7120 5.6216 5.6968 5.8257 5.8819 5.8962 5.9449 5.9640 6.0433 6.0890 6.0986 6.1233 6.1742 6.1901 7.3040 7.3219 8.2432 8.2663</array>
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      </module>
   </module>
</module>
