<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210549</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-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.1274"
                        y3="0.85663"
                        z3="-2.25524"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.97199"
                        y3="2.08269"
                        z3="-0.40668"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.02688"
                        y3="-2.8429"
                        z3="-0.12899"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90514"
                        y3="-0.54061"
                        z3="-0.6130"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.19649"
                        y3="1.0893"
                        z3="0.5651"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.77193"
                        y3="1.36665"
                        z3="0.27148"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.97946"
                        y3="-1.84896"
                        z3="0.3619"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.30699"
                        y3="-2.78201"
                        z3="0.65111"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.59504"
                        y3="-1.18545"
                        z3="-0.89222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.00583"
                        y3="-1.46267"
                        z3="0.41575"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.52735"
                        y3="-4.22867"
                        z3="-0.10662"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.16567"
                        y3="-1.00284"
                        z3="-0.9189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50357"
                        y3="-0.73902"
                        z3="1.50053"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.83397"
                        y3="0.18835"
                        z3="-1.07227"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.34315"
                        y3="0.92447"
                        z3="0.03924"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.19381"
                        y3="0.48493"
                        z3="1.33417"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.08865"
                        y3="-1.4351"
                        z3="-0.59011"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.95458"
                        y3="0.6442"
                        z3="0.11126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.83827"
                        y3="2.07688"
                        z3="-1.86546"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.23397"
                        y3="2.3115"
                        z3="1.14294"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.87043"
                        y3="2.58083"
                        z3="0.85592"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.09068"
                        y3="3.10783"
                        z3="1.30976"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.76631"
                        y3="-2.29981"
                        z3="0.9993"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.4990"
                        y3="-1.05788"
                        z3="0.98222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.16089"
                        y3="-2.96706"
                        z3="1.73811"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.97149"
                        y3="-3.60019"
                        z3="0.28161"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.88841"
                        y3="-0.41438"
                        z3="-1.28765"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.73699"
                        y3="-1.9277"
                        z3="-1.70809"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.74558"
                        y3="-4.6265"
                        z3="0.89531"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.45702"
                        y3="-4.25324"
                        z3="-0.69783"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.18576"
                        y3="-4.90737"
                        z3="-0.60279"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.75892"
                        y3="-1.56563"
                        z3="-1.75722"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.36374"
                        y3="-1.11063"
                        z3="2.51442"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.57701"
                        y3="1.04076"
                        z3="2.18386"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.20892"
                        y3="-1.95093"
                        z3="0.3763"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.01068"
                        y3="-0.84626"
                        z3="-0.76935"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.00385"
                        y3="-2.18412"
                        z3="-1.39249"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.84684"
                        y3="2.03003"
                        z3="-2.29572"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.21587"
                        y3="2.93512"
                        z3="-2.15069"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.22125"
                        y3="2.64774"
                        z3="1.48508"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.92966"
                        y3="3.13667"
                        z3="0.96423"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.14536"
                        y3="4.08412"
                        z3="1.77303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 20 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.1967999999998</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/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,22,13,16,20,21,7,9,12,8,19,10,15,14,18,5,6,3,4,2,1/E:(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCC3CC3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s8;s3;s10;s10;s1s12;s2s14;s13s15;s4;s4s5s6;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23852.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=000210549.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">000210549</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 17 17 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">14 19 15 19 7 8 11 9 17 18 18 20 18 21 9 23 24 10 25 26 27 28 12 13 29 30 31 14 32 16 33 15 16 34 35 36 37 38 39 22 40 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.39 1.465 1.3913 1.4649 1.4972 1.5003 1.4927 1.4866 1.4837 1.3895 1.3951 1.3524 1.3951 1.3511 1.5466 1.1085 1.1142 1.5114 1.1123 1.1169 1.1181 1.1121 1.4207 1.3958 1.0999 1.102 1.1024 1.3744 1.0886 1.415 1.0889 1.4271 1.3756 1.0852 1.102 1.1086 1.1009 1.0975 1.0979 1.4032 1.0977 1.4045 1.0981 1.082</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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 15 7 7 8 9 9 17 18 18 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 7 7 27 8 8 12 3 3 3 29 29 30 10 10 14 10 10 16 1 1 12 2 2 14 13 13 15 4 4 4 35 35 36 4 4 5 1 1 1 2 2 38 5 5 22 6 6 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">19 19 8 11 11 17 18 18 20 21 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 12 13 13 29 30 31 30 31 31 14 32 32 16 33 33 12 15 15 14 16 16 15 34 34 35 36 37 36 37 37 5 6 6 2 38 39 38 39 39 22 40 40 22 41 41 21 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">106.0486 105.9379 112.0907 111.213 110.2851 116.3817 119.9407 118.531 116.8699 116.9522 106.6467 113.3066 111.3484 110.992 108.5717 105.9466 110.4237 112.9125 107.8115 110.9857 108.2298 106.2349 112.6152 108.9185 108.3494 109.3341 111.0611 106.3484 118.7407 119.7639 121.4805 115.0318 109.0205 108.943 108.2557 108.4001 106.8884 116.1073 120.9384 122.9444 122.0761 120.0622 117.8615 127.9002 109.8489 122.2505 109.9402 128.0793 121.9804 116.1049 121.5482 122.3466 112.5055 109.9203 109.7238 107.4358 109.213 107.9148 118.2463 118.1159 123.5075 108.2128 107.8213 107.8734 107.8595 107.9005 116.9032 122.756 115.7806 121.4622 122.7038 115.7919 121.5028 117.1619 121.4508 121.3864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">19 19 14 14 14 19 19 15 15 15 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 17 17 17 18 18 18 9 9 9 18 18 18 9 9 17 17 20 20 18 18 21 21 18 18 3 3 3 23 23 23 24 24 24 3 3 25 25 26 26 8 8 13 13 8 8 12 12 10 10 32 32 10 10 33 33 1 1 12 12 2 2 14 14 5 5 40 40 6 6 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">14 14 19 19 19 15 15 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 20 20 18 18 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">12 15 2 38 39 14 16 1 38 39 9 23 24 9 23 24 10 25 26 10 25 26 29 30 31 29 30 31 7 27 28 7 27 28 35 36 37 35 36 37 5 6 5 6 4 6 22 40 4 5 22 41 4 27 28 4 27 28 4 27 28 12 13 12 13 12 13 14 32 14 32 16 33 16 33 1 15 1 15 15 34 15 34 2 16 2 16 13 34 13 34 21 42 21 42 20 42 20 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-179.4935 0.7496 -1.086 -117.5034 115.4071 -0.5582 179.4838 1.0116 117.4042 -115.4639 -135.7672 101.8251 -17.4874 100.254 -22.1537 -141.4662 66.3099 -58.5997 -175.6392 -169.1947 65.8957 -51.1438 65.8922 -55.8892 -172.1973 -59.1055 179.1131 62.805 81.3395 -157.2001 -41.9122 -72.9448 48.5155 163.8035 -82.2062 158.1156 39.5936 72.4549 -47.2232 -165.7452 168.3844 -15.6187 14.6445 -169.3586 173.2426 -2.5226 0.9409 -179.4604 -173.2325 2.5378 -0.9693 179.4649 -160.1167 78.6596 -38.3903 -36.2652 -157.4889 85.4612 79.7976 -41.4261 -158.476 48.2503 -133.1321 174.2503 -7.132 -69.5439 109.0738 178.6396 -2.4741 0.0466 178.9329 -178.4525 1.7185 0.1263 -179.7027 -179.8687 -0.1392 1.2696 -179.0008 -0.1986 -179.9807 179.634 -0.1481 -0.1242 179.8368 -179.8974 0.0637 -179.9402 -0.1599 0.1064 179.8866 0.4722 -179.8469 -179.1042 0.5767 -0.4575 179.8614 179.084 -0.5971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 75988 LenC2= 12976 LenP2D= 40725.</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= 260 RedAO= T EigKep= 5.10D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 36 out of a maximum of 229</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="120">0.00097 0.00118 0.00159 0.00235 0.00356 0.00471 0.00556 0.00665 0.00734 0.01490 0.01563 0.01788 0.01823 0.01841 0.01954 0.02000 0.02024 0.02042 0.02059 0.02099 0.02118 0.02159 0.02172 0.02204 0.02255 0.02570 0.04231 0.04484 0.04793 0.04876 0.05341 0.05522 0.06414 0.06878 0.07209 0.07216 0.07242 0.07415 0.08825 0.09493 0.09650 0.10120 0.11493 0.11778 0.12688 0.12871 0.13426 0.15263 0.15847 0.15966 0.15992 0.15996 0.16000 0.16011 0.16052 0.16117 0.16153 0.16228 0.17237 0.18772 0.19165 0.20615 0.21714 0.22090 0.22360 0.23004 0.23188 0.23584 0.24217 0.24443 0.24830 0.24891 0.25148 0.25941 0.27710 0.28123 0.29618 0.30113 0.31631 0.31841 0.31912 0.32221 0.32366 0.32544 0.32744 0.32953 0.33298 0.33311 0.33490 0.33534 0.33610 0.33678 0.33738 0.33888 0.33900 0.33941 0.33945 0.34393 0.34870 0.34981 0.35144 0.35382 0.35470 0.35928 0.36520 0.38287 0.40605 0.41195 0.42228 0.43990 0.44427 0.44725 0.45582 0.45994 0.47020 0.48311 0.50561 0.51451 0.52142 0.56064</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.39964757D-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">0.00139794 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000338 0.00000338</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">2.68739 2.80604 2.68620 2.80989 2.79983 2.80444 2.79070 2.79181 2.77771 2.60682 2.61641 2.56693 2.61844 2.56537 2.92882 2.11614 2.08514 2.88343 2.11621 2.09622 2.08138 2.08933 2.69568 2.67597 2.11614 2.08567 2.08789 2.63243 2.06514 2.69032 2.07139 2.66910 2.63680 2.06531 2.09244 2.07755 2.09319 2.09244 2.08006 2.67442 2.07227 2.67467 2.07209 2.06350 1.83132 1.82744 1.97706 1.97504 1.95467 2.06037 2.10020 2.12217 2.02915 2.03031 1.94988 1.94797 1.89770 1.91369 1.87235 1.87923 1.97710 1.95956 1.86145 1.90206 1.90478 1.85382 1.95890 1.91104 1.87354 1.88963 1.93347 1.89644 2.08489 2.09973 2.09787 1.97540 1.92555 1.91549 1.87942 1.88671 1.87824 2.04589 2.09547 2.14157 2.12911 2.08072 2.07336 2.22644 1.92197 2.13421 1.92735 2.23231 2.12262 2.03657 2.12612 2.12046 1.92887 1.89579 1.93119 1.91110 1.89275 1.90398 2.06113 2.03951 2.18255 1.87758 1.90357 1.90378 1.90200 1.90219 1.97241 2.14941 2.01852 2.11525 2.14842 2.01691 2.11784 2.02645 2.12848 2.12824 3.02064 -0.15661 0.25308 -1.80745 2.31396 0.16084 -3.02648 -0.25427 1.80728 -2.31617 -2.65669 1.47683 -0.59360 1.37739 -0.77228 -2.84270 1.18054 -0.98326 -3.00689 -2.84315 1.27624 -0.74739 1.13837 -0.96877 -3.03554 -1.12219 3.05386 0.98710 1.65474 -2.52946 -0.47377 -1.45499 0.64400 2.69969 -0.95859 -3.05546 1.13818 2.15072 0.05385 -2.03569 -3.13257 0.00662 0.04203 -3.10196 3.13103 -0.00796 -0.00341 3.13848 -3.12470 0.01431 -0.00963 3.13927 -3.00645 1.16537 -0.91246 -0.83744 -2.94881 1.25654 1.19856 -0.91280 -2.99064 0.72143 -2.46003 2.91629 -0.26517 -1.34947 1.75226 3.08898 -0.07636 -0.01279 3.10506 -3.09096 0.05167 0.01046 -3.13009 3.10693 0.00493 -0.01025 -3.11225 0.00033 -3.13283 3.14090 0.00773 -0.00300 -3.10222 3.10517 0.00594 -3.09972 0.03348 -0.00845 3.12475 0.00731 -3.14038 -3.13460 0.00089 -0.00035 -3.13585 3.13352 -0.00198</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="219">2.68734 2.80607 2.68616 2.80989 2.79983 2.80449 2.79072 2.79182 2.77775 2.60680 2.61641 2.56693 2.61843 2.56537 2.92884 2.11612 2.08516 2.88346 2.11619 2.09621 2.08138 2.08933 2.69568 2.67595 2.11613 2.08568 2.08789 2.63243 2.06513 2.69032 2.07139 2.66909 2.63680 2.06531 2.09244 2.07754 2.09317 2.09238 2.08011 2.67441 2.07227 2.67467 2.07209 2.06350 1.83150 1.82763 1.97704 1.97496 1.95471 2.06040 2.10023 2.12210 2.02916 2.03029 1.94985 1.94791 1.89780 1.91365 1.87242 1.87922 1.97712 1.95956 1.86144 1.90208 1.90479 1.85379 1.95894 1.91103 1.87354 1.88968 1.93341 1.89642 2.08487 2.09976 2.09786 1.97541 1.92555 1.91548 1.87940 1.88671 1.87825 2.04591 2.09546 2.14155 2.12912 2.08072 2.07335 2.22640 1.92203 2.13420 1.92741 2.23226 2.12262 2.03658 2.12612 2.12046 1.92891 1.89589 1.93113 1.91105 1.89275 1.90395 2.06110 2.03953 2.18255 1.87773 1.90349 1.90379 1.90194 1.90220 1.97240 2.14939 2.01854 2.11525 2.14844 2.01690 2.11782 2.02645 2.12847 2.12824 3.02163 -0.15529 0.25097 -1.80954 2.31194 0.15952 -3.02744 -0.25216 1.80934 -2.31416 -2.65682 1.47683 -0.59360 1.37730 -0.77224 -2.84267 1.18085 -0.98298 -3.00657 -2.84293 1.27643 -0.74716 1.13842 -0.96871 -3.03547 -1.12207 3.05399 0.98722 1.65435 -2.52977 -0.47411 -1.45521 0.64386 2.69952 -0.95871 -3.05560 1.13806 2.15042 0.05353 -2.03600 -3.13266 0.00649 0.04213 -3.10191 3.13095 -0.00798 -0.00329 3.13838 -3.12463 0.01433 -0.00974 3.13937 -3.00561 1.16616 -0.91164 -0.83675 -2.94816 1.25722 1.19925 -0.91216 -2.98997 0.72171 -2.45992 2.91660 -0.26503 -1.34918 1.75237 3.08889 -0.07647 -0.01271 3.10511 -3.09081 0.05178 0.01045 -3.13015 3.10722 0.00487 -0.00992 -3.11228 0.00026 -3.13289 3.14087 0.00771 -0.00300 -3.10255 3.10547 0.00592 -3.10002 0.03317 -0.00835 3.12483 0.00710 -3.14056 -3.13457 0.00096 -0.00016 -3.13568 3.13350 -0.00203</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000017 0.000005 0.006009 0.001398</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">-7.100044e-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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 17 17 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">14 19 15 19 7 8 11 9 17 18 18 20 18 21 9 23 24 10 25 26 27 28 12 13 29 30 31 14 32 16 33 15 16 34 35 36 37 38 39 22 40 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4221 1.4849 1.4215 1.4869 1.4816 1.484 1.4768 1.4774 1.4699 1.3795 1.3845 1.3584 1.3856 1.3575 1.5499 1.1198 1.1034 1.5258 1.1198 1.1093 1.1014 1.1056 1.4265 1.4161 1.1198 1.1037 1.1049 1.393 1.0928 1.4237 1.0961 1.4124 1.3953 1.0929 1.1073 1.0994 1.1077 1.1073 1.1007 1.4152 1.0966 1.4154 1.0965 1.092</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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 15 7 7 8 9 9 17 18 18 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 7 7 27 8 8 12 3 3 3 29 29 30 10 10 14 10 10 16 1 1 12 2 2 14 13 13 15 4 4 4 35 35 36 4 4 5 1 1 1 2 2 38 5 5 22 6 6 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">19 19 8 11 11 17 18 18 20 21 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 12 13 13 29 30 31 30 31 31 14 32 32 16 33 33 12 15 15 14 16 16 15 34 34 35 36 37 36 37 37 5 6 6 2 38 39 38 39 39 22 40 40 22 41 41 21 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">104.9266 104.7047 113.277 113.1613 111.9942 118.0503 120.3324 121.5912 116.2615 116.3282 111.7202 111.6107 108.7303 109.6466 107.2775 107.6721 113.2796 112.2743 106.6533 108.9802 109.1358 106.2162 112.237 109.4944 107.3461 108.2678 110.7796 108.6579 119.4555 120.3058 120.1991 113.182 110.326 109.7494 107.6827 108.1003 107.6155 117.221 120.0615 122.7027 121.9893 119.2162 118.7945 127.5658 110.1209 122.2813 110.4289 127.9017 121.6174 116.687 121.8176 121.4936 110.5159 108.621 110.6492 109.4977 108.4463 109.0899 118.0939 116.855 125.0509 107.5776 109.0664 109.0784 108.9764 108.9875 113.011 123.1522 115.6528 121.195 123.0952 115.5604 121.343 116.1071 121.9528 121.9392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">19 19 14 14 14 19 19 15 15 15 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 17 17 17 18 18 18 9 9 9 18 18 18 9 9 17 17 20 20 18 18 21 21 18 18 3 3 3 23 23 23 24 24 24 3 3 25 25 26 26 8 8 13 13 8 8 12 12 10 10 32 32 10 10 33 33 1 1 12 12 2 2 14 14 5 5 40 40 6 6 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">14 14 19 19 19 15 15 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 20 20 18 18 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">12 15 2 38 39 14 16 1 38 39 9 23 24 9 23 24 10 25 26 10 25 26 29 30 31 29 30 31 7 27 28 7 27 28 35 36 37 35 36 37 5 6 5 6 4 6 22 40 4 5 22 41 4 27 28 4 27 28 4 27 28 12 13 12 13 12 13 14 32 14 32 16 33 16 33 1 15 1 15 15 34 15 34 2 16 2 16 13 34 13 34 21 42 21 42 20 42 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">173.0696 -8.9729 14.5004 -103.5594 132.58 9.2152 -173.4046 -14.5685 103.5495 -132.7068 -152.2171 84.6159 -34.0109 78.9188 -44.2482 -162.8749 67.6397 -56.3365 -172.282 -162.9004 73.1234 -42.8221 65.2236 -55.5065 -173.9234 -64.2965 174.9734 56.5565 94.8096 -144.9272 -27.1448 -83.3649 36.8983 154.6807 -54.9231 -175.065 65.2131 123.2271 3.0852 -116.6366 -179.4832 0.3795 2.4082 -177.7291 179.3945 -0.4559 -0.1955 179.8219 -179.0321 0.8199 -0.5519 179.8668 -172.2569 66.771 -52.2801 -47.982 -168.9541 71.9947 68.6723 -52.2998 -171.351 41.335 -140.9494 167.0912 -15.1932 -77.3187 100.397 176.9853 -4.3749 -0.7329 177.9069 -177.099 2.9603 0.5996 -179.3411 178.0138 0.2824 -0.5872 -178.3186 0.0191 -179.4981 179.9601 0.4428 -0.1718 -177.7444 177.9132 0.3406 -177.6008 1.9182 -0.484 179.035 0.4188 -179.9305 -179.5996 0.051 -0.0203 -179.671 179.5375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-3.127401"
                                 y3="0.856634"
                                 z3="-2.255237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.971988"
                                 y3="2.082694"
                                 z3="-0.406677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.026884"
                                 y3="-2.842896"
                                 z3="-0.128992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.905135"
                                 y3="-0.540613"
                                 z3="-0.612999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.196492"
                                 y3="1.089302"
                                 z3="0.565096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.771931"
                                 y3="1.366653"
                                 z3="0.271481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.979458"
                                 y3="-1.848956"
                                 z3="0.3619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.306988"
                                 y3="-2.782014"
                                 z3="0.651109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.595044"
                                 y3="-1.185447"
                                 z3="-0.892216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.005832"
                                 y3="-1.462668"
                                 z3="0.415749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.527354"
                                 y3="-4.228665"
                                 z3="-0.106622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.165674"
                                 y3="-1.002844"
                                 z3="-0.918902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.503573"
                                 y3="-0.739017"
                                 z3="1.500533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.833971"
                                 y3="0.188351"
                                 z3="-1.072271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.34315"
                                 y3="0.924468"
                                 z3="0.039236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.19381"
                                 y3="0.484931"
                                 z3="1.33417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.088653"
                                 y3="-1.435102"
                                 z3="-0.590109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.954581"
                                 y3="0.644204"
                                 z3="0.111259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.838269"
                                 y3="2.076878"
                                 z3="-1.865456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.233967"
                                 y3="2.3115"
                                 z3="1.14294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.870431"
                                 y3="2.58083"
                                 z3="0.855917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.090677"
                                 y3="3.107825"
                                 z3="1.309763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.766309"
                                 y3="-2.299807"
                                 z3="0.999302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.498997"
                                 y3="-1.057883"
                                 z3="0.982217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.160893"
                                 y3="-2.967061"
                                 z3="1.738112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.971493"
                                 y3="-3.600185"
                                 z3="0.281614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.888412"
                                 y3="-0.414375"
                                 z3="-1.28765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.736992"
                                 y3="-1.927698"
                                 z3="-1.708091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.745583"
                                 y3="-4.626495"
                                 z3="0.89531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.45702"
                                 y3="-4.253243"
                                 z3="-0.697833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.18576"
                                 y3="-4.907369"
                                 z3="-0.602793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.758917"
                                 y3="-1.565625"
                                 z3="-1.757219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.363744"
                                 y3="-1.110632"
                                 z3="2.514416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.577007"
                                 y3="1.040759"
                                 z3="2.183856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.208923"
                                 y3="-1.95093"
                                 z3="0.3763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.010677"
                                 y3="-0.846255"
                                 z3="-0.769351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.003854"
                                 y3="-2.18412"
                                 z3="-1.392488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.846838"
                                 y3="2.030033"
                                 z3="-2.295723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.215869"
                                 y3="2.935118"
                                 z3="-2.15069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.22125"
                                 y3="2.647738"
                                 z3="1.485076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.929659"
                                 y3="3.136666"
                                 z3="0.964231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.145361"
                                 y3="4.084117"
                                 z3="1.773031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.1967999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,22,13,16,20,21,7,9,12,8,19,10,15,14,18,5,6,3,4,2,1/E:(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCC3CC3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s8;s3;s10;s10;s1s12;s2s14;s13s15;s4;s4s5s6;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.373547 0.000000 5.274528 6.316834 0.000000 6.406304 7.363364 3.759189 0.000000 7.851613 8.285846 5.812129 2.390007 0.000000 5.536052 5.827969 4.595260 2.388330 2.457973 0.000000 5.570989 6.369097 1.497203 2.523969 4.361646 3.313055 0.000000 5.000051 5.646815 1.500310 4.935973 6.729248 5.180280 2.486378 0.000000 5.322538 6.473665 2.441372 1.486644 3.750436 2.810462 1.546608 3.654130 0.000000 3.710963 4.136635 2.473461 5.101579 6.708478 4.722008 3.010660 1.511440 3.841085 0.000000 6.620729 7.756762 1.492661 4.417238 6.495733 5.744521 2.467170 2.455965 3.319382 3.786904 0.000000 2.483620 3.611882 2.929876 5.101013 6.859773 4.747237 3.499745 2.523435 3.765243 1.420662 4.279967 0.000000 4.128083 3.708874 3.635333 5.810379 7.007757 4.921824 3.828832 2.515387 4.766887 1.395770 4.893578 2.457122 0.000000 1.390004 2.307950 4.237685 5.803418 7.274620 4.940486 4.555185 3.758295 4.640680 2.371894 5.633916 1.374441 2.754722 0.000000 2.305592 1.391317 5.021848 6.450809 7.559755 5.139408 5.145963 4.272979 5.450239 2.761992 6.446461 2.453367 2.368008 1.427088 0.000000 3.609213 2.487761 4.821275 6.483852 7.454750 5.154156 4.879396 3.834006 5.538960 2.459254 6.175834 2.889095 1.414974 2.451204 1.375627 0.000000 7.752170 8.796731 4.374032 1.483695 2.778263 3.736224 3.277909 5.698047 2.524219 6.176994 4.551989 6.277863 6.950738 7.126767 7.822745 7.773265 0.000000 6.529620 7.093297 4.594205 1.389527 1.395143 1.395086 3.190577 5.494668 2.490567 5.397900 5.448280 5.476405 5.799554 5.925865 6.304376 6.270853 2.470132 0.000000 1.465011 1.464906 6.461125 7.341213 8.452235 6.045268 6.601801 6.029039 6.411774 4.592397 7.868420 3.630183 4.586999 2.281292 2.280580 3.631422 8.763367 7.218225 0.000000 8.237353 8.354122 6.807383 3.603285 1.352433 2.777372 5.339592 7.542411 4.830571 7.328591 7.620639 7.496097 7.404591 7.705236 7.781691 7.651457 4.130569 2.341169 8.617801 0.000000 6.134367 5.998012 5.829807 3.601629 2.778451 1.351108 4.545425 6.236829 4.161328 5.618633 7.007108 5.681799 5.528908 5.619009 5.530997 5.501641 4.810323 2.341029 6.344217 2.396085 0.000000 7.512761 7.340184 6.870246 4.128261 2.419048 2.418429 5.470408 7.379938 5.051516 6.903845 7.899421 7.035181 6.791923 7.021315 6.911976 6.809915 5.024306 2.743057 7.691239 1.403237 1.404528 0.000000 6.671097 7.356028 2.187129 2.644088 4.192897 3.738005 1.108459 3.130322 2.202038 3.907734 2.545304 4.563125 4.573750 5.625382 6.117536 5.698218 2.944015 3.296636 7.666388 5.232028 4.883853 5.576094 0.000000 5.224677 5.637549 2.167397 2.932880 4.296029 2.829113 1.114196 2.518698 2.175107 2.599789 3.352646 3.273798 3.063618 4.108856 4.425045 4.017583 3.937021 3.112163 6.062000 5.032750 3.890632 4.917033 1.774471 0.000000 5.868103 6.164609 2.188029 5.286583 6.821409 5.434477 2.779428 1.112278 4.205706 2.173882 2.800869 3.453615 2.612166 4.544675 4.774141 4.026434 5.943504 5.711831 6.752434 7.571126 6.383282 7.427218 3.091857 2.640374 0.000000 5.256898 6.063896 2.126873 5.826046 7.753431 6.219550 3.432399 1.116914 4.464193 2.141997 2.605753 2.867948 3.155179 4.114593 4.734203 4.392050 6.494063 6.504619 6.350103 8.613805 7.300353 8.466407 4.022092 3.613511 1.783061 0.000000 4.321856 5.534885 2.842177 2.130320 4.078861 2.526570 2.187996 3.766203 1.118145 3.518115 4.009239 3.132046 4.402831 3.777010 4.632412 4.934291 3.430742 2.710459 5.374171 4.952868 3.811888 4.899226 3.091231 2.391243 4.457700 4.559718 0.000000 5.631536 7.097139 2.538188 2.118440 4.507639 3.843524 2.205657 3.944806 1.112087 4.328473 3.053257 4.087661 5.448910 5.076971 6.082421 6.276061 2.650065 3.377460 6.866216 5.686305 5.188330 6.024649 2.733002 3.086579 4.621074 4.528686 1.785219 0.000000 7.415568 8.304448 2.197072 4.861388 6.684920 6.112313 2.837948 2.770341 3.969590 4.220197 1.099891 4.989752 5.102528 6.314058 6.947215 6.468237 4.854645 5.768421 8.577222 7.769551 7.294681 8.092647 2.542867 3.578177 2.664336 2.968575 4.746332 3.878672 0.000000 7.039408 8.348832 2.124766 3.985957 6.135347 5.711565 2.670523 3.409384 3.077045 4.584618 1.102004 4.872153 5.733140 6.187129 7.098845 6.943310 3.857333 5.184815 8.335098 7.361775 7.020655 7.802858 2.606116 3.735064 3.800205 3.624983 3.925316 2.550915 1.784255 0.000000 6.678889 7.952042 2.124095 5.349981 7.518521 6.630253 3.412075 2.710453 4.136149 4.026916 1.102432 4.389225 5.212619 5.761926 6.662705 6.471251 5.507032 6.418066 7.982158 8.642548 7.901195 8.867708 3.629967 4.218968 3.193042 2.383222 4.670104 3.714445 1.786226 1.770774 0.000000 2.826324 4.475699 2.698608 4.910526 6.921610 5.018044 3.474139 2.735669 3.484511 2.189374 3.878568 1.088554 3.442491 2.168254 3.455084 3.977485 5.964332 5.530969 4.195622 7.704393 6.098667 7.400410 4.534826 3.586152 3.813003 2.888159 2.924760 3.514952 4.762075 4.322943 3.869725 0.000000 5.215640 4.616986 3.930555 6.153595 7.188620 5.317096 4.044187 2.717014 5.223288 2.157877 4.995039 3.440715 1.088857 3.843539 3.350729 2.151235 7.167760 6.094193 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3.573201 5.937368 4.923531 6.597223 6.879010 8.076825 9.275267 1.782030 0.000000 7.800341 9.098988 4.275191 2.125065 3.818971 4.512013 3.512433 5.721784 2.655181 6.317162 4.233163 6.299426 7.266670 7.244792 8.105037 8.146463 1.100923 3.370704 8.937488 5.166425 5.684326 6.011716 3.277293 4.380828 6.090014 6.364953 3.584546 2.303046 4.670711 3.354129 5.058910 5.807331 7.547356 8.981065 1.795840 1.786582 0.000000 2.082059 2.082458 7.188332 8.338637 9.531583 7.130127 7.487005 6.661092 7.335325 5.255697 8.534952 4.275818 5.250723 2.990027 2.989211 4.277378 9.734438 8.281076 1.097513 9.714147 7.440290 8.784379 8.563785 6.989855 7.404658 6.827125 6.315412 7.704269 9.261060 9.042756 8.527556 4.770115 6.258352 4.760017 10.246686 10.381399 9.844271 0.000000 2.082991 2.083248 6.902343 7.204991 8.107134 5.762390 6.841143 6.646766 6.458150 5.233672 8.337249 4.257670 5.228581 2.975494 2.975683 4.260065 8.653917 6.959824 1.097869 8.169269 5.919092 7.195630 7.883463 6.289626 7.360803 7.083414 5.367408 6.955121 9.063620 8.695931 8.548810 4.747022 6.233572 4.744187 9.240491 9.158763 8.882898 1.870902 0.000000 9.321908 9.402852 7.764998 4.464514 2.079715 3.874506 6.282880 8.532034 5.787417 8.382697 8.476502 8.583269 8.434645 8.801999 8.854889 8.689864 4.717918 3.322546 9.676096 1.097652 3.410030 2.186723 6.053990 6.023634 8.504219 9.603146 5.986487 6.578068 8.561185 8.158312 9.522321 8.774260 8.527428 8.971065 4.837555 4.163504 5.754066 10.772298 9.191646 0.000000 5.658909 5.197729 6.153476 4.462347 3.875978 2.079007 5.022122 6.334936 4.750768 5.483777 7.453635 5.501165 5.205345 5.196615 4.899626 4.916457 5.770293 3.322685 5.644769 3.410467 1.098061 2.188658 5.500587 4.216638 6.498060 7.366669 4.205064 5.782809 7.765649 7.592847 8.270805 6.061870 5.593668 5.117651 6.081354 5.960174 6.581456 6.724571 5.189293 4.350642 0.000000 8.123493 7.708014 7.852664 5.209508 3.396012 3.394933 6.471768 8.259896 6.105352 7.690502 8.915683 7.831396 7.432855 7.682783 7.422277 7.302864 6.077500 3.825034 8.126419 2.173534 2.174032 1.082014 6.576848 5.836848 8.262212 9.351739 5.890502 7.088274 9.077670 8.858173 9.878650 8.272496 7.608239 7.390605 6.285206 5.852493 7.074483 9.200504 7.561814 2.540751 2.541880 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3493485 0.1831769 0.1389017</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-13.99200 -10.01289 -9.99192 -9.96159 -9.96127 -9.94151 -9.94116 -9.92087 -9.92040 -9.91812 -9.91243 -9.91107 -9.90554 -9.90441 -9.90187 -9.89920 -9.89743 -1.04073 -0.95356 -0.91123 -0.84711 -0.83276 -0.80554 -0.78544 -0.70969 -0.70482 -0.68705 -0.67354 -0.64318 -0.63245 -0.60866 -0.59614 -0.57975 -0.56105 -0.55697 -0.53863 -0.52026 -0.47194 -0.46918 -0.46886 -0.46287 -0.46152 -0.44309 -0.43198 -0.42308 -0.42001 -0.40090 -0.39681 -0.39440 -0.38327 -0.37942 -0.37571 -0.36376 -0.35874 -0.35705 -0.35409 -0.34719 -0.34288 -0.33680 -0.33257 -0.32115 -0.31821 -0.31650 -0.31315 -0.29884 -0.28745 -0.27343 -0.27037 -0.26556 -0.24237 -0.21545 -0.18419 -0.18414 -0.17493 -0.16631</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.06250 -0.03577 -0.03005 -0.01989 0.04106 0.06323 0.07214 0.08110 0.08237 0.08655 0.09473 0.09863 0.10446 0.10680 0.10933 0.11402 0.12269 0.12637 0.13020 0.13295 0.13883 0.14033 0.14282 0.15516 0.15541 0.16528 0.16990 0.17794 0.18111 0.18459 0.18859 0.19063 0.19596 0.19763 0.21439 0.21741 0.22172 0.23005 0.23279 0.23737 0.24035 0.24689 0.24924 0.25107 0.25406 0.25804 0.26920 0.27581 0.28052 0.28694 0.29394 0.29702 0.30958 0.31342 0.32148 0.32305 0.32841 0.33551 0.33853 0.34339 0.34474 0.35618 0.35925 0.36443 0.37154 0.37423 0.37768 0.38054 0.39084 0.39601 0.40132 0.41189 0.41477 0.42199 0.42727 0.43211 0.43773 0.43854 0.44300 0.44369 0.45845 0.47094 0.48049 0.48758 0.49368 0.50542 0.50957 0.52516 0.55161 0.56630 0.57089 0.59352 0.60930 0.61910 0.62798 0.63515 0.64487 0.65344 0.66581 0.69616 0.70205 0.71524 0.72587 0.75361 0.75613 0.76072 0.77666 0.79248 0.81307 0.81454 0.82177 0.82583 0.82901 0.83655 0.85086 0.86849 0.87914 0.89216 0.89939 0.91390 0.93774 0.94744 0.96242 0.97298 0.98572 0.99683 1.00370 1.03769 1.04954 1.05332 1.07423 1.08167 1.09136 1.10323 1.11263 1.12015 1.12368 1.13756 1.15782 1.16481 1.17702 1.18869 1.20226 1.20334 1.22087 1.25733 1.29265 1.31579 1.36620 1.38779 1.40695 1.44726 1.46270 1.49094 1.54188 1.58205 1.76708 1.77239 22.30691 22.36400 22.44220 22.46659 22.52836 22.53050 22.53396 22.56448 22.57041 22.58270 22.62095 22.66691 22.67776 22.67879 22.72548 22.79965 31.49226 31.53311 31.54908 31.56428 41.54180 41.55535</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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">20  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">21  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">22  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="260">1.13234 0.85931 0.95044 0.89781 1.24916 1.05491 1.12903 0.39710 0.23159 0.35222 1.13234 0.85931 0.95014 0.89767 1.27887 1.14986 1.00450 0.43526 0.34977 0.19433 1.15953 0.83076 0.83955 0.77339 0.89925 0.90415 1.16932 0.08202 0.07189 0.38672 1.15921 0.83107 0.82124 0.71695 0.95338 0.97674 1.13479 0.06559 0.09796 0.33409 1.15972 0.83037 0.88385 0.73510 1.05985 0.98933 0.88595 0.18890 0.11250 0.23114 1.15971 0.83037 0.88455 0.72995 1.08542 0.94424 0.90735 0.22144 0.02785 0.26320 1.17434 0.81417 0.73232 0.64437 0.87084 0.87290 0.88624 0.11203 0.13022 0.13269 1.17433 0.81410 0.72928 0.69273 0.82152 0.91242 0.90353 0.09796 0.14722 0.24924 1.17439 0.81412 0.73760 0.64028 0.79914 0.91549 0.89758 0.10859 0.18390 0.13847 1.17436 0.81396 0.75558 0.37442 0.81724 0.87217 0.91114 0.13661 -0.07689 -0.31787 1.17429 0.81428 0.73588 0.68888 0.92750 0.81156 0.94078 0.22077 0.11126 0.22162 1.17427 0.81402 0.74478 0.55124 0.83064 0.88554 0.94185 0.18188 0.13615 0.20598 1.17434 0.81408 0.74764 0.54902 0.81843 0.87724 0.93700 0.21874 0.15339 0.18166 1.17435 0.81389 0.77366 0.30058 0.88111 0.92391 0.77423 0.13605 0.00571 0.01716 1.17435 0.81393 0.77399 0.30435 0.83354 0.77635 0.96925 0.16174 0.05914 -0.02432 1.17429 0.81413 0.74619 0.52192 0.83547 0.89776 0.92002 0.21136 0.12092 0.09410 1.17426 0.81437 0.73454 0.69603 0.84878 0.88602 0.95043 0.14138 0.17209 0.20997 1.17442 0.81438 0.78121 0.28131 0.86476 0.85729 0.80688 0.17853 0.01030 0.15540 1.17458 0.81396 0.77891 0.60722 0.96126 0.83191 0.72053 0.18033 0.09451 0.05549 1.17445 0.81417 0.77406 0.46915 0.96270 0.85123 0.76392 0.16319 0.12603 0.19315 1.17445 0.81417 0.77434 0.46992 0.96181 0.85711 0.75995 0.16500 0.12231 0.19084 1.17430 0.81427 0.75345 0.45629 0.90491 0.91827 0.82959 -0.08065 0.17639 0.24844 0.51619 0.27028 0.50844 0.22227 0.51541 0.27846 0.51047 0.27152 0.50457 0.22365 0.51111 0.26374 0.51622 0.28200 0.51525 0.26053 0.51450 0.25331 0.50941 0.20812 0.51946 0.24033 0.51501 0.23314 0.51314 0.26184 0.50409 0.22613 0.51403 0.26861 0.51753 0.24629 0.51735 0.24583 0.51625 0.24345 0.51578 0.24180 0.51638 0.24898</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0330 -0.8727 0.8538</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2213</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.2991 -112.1770 -126.7313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4935 2.7516 -0.6522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.8966 11.2255 -3.3288 -4.4935 2.7516 -0.6522</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.2538 41.3194 13.9530 15.8065 25.0761 -16.6437 -19.4234 22.7687 3.1921 35.4324</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6440.0205 -3041.9340 -992.4688 -107.7225 -185.9348 -6.8070 -33.4228 -366.6106 -79.4530 -1478.6547 -1145.2061 -646.4442 -18.9116 -6.5676 -65.9892</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.968485"
                                 y3="1.318815"
                                 z3="-1.957353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.044301"
                                 y3="2.233301"
                                 z3="-0.019372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.060473"
                                 y3="-2.832554"
                                 z3="-0.241225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.15442"
                                 y3="-0.778337"
                                 z3="-0.221844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.191664"
                                 y3="1.187394"
                                 z3="0.602035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.851682"
                                 y3="1.18315"
                                 z3="-0.149563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.004023"
                                 y3="-1.964298"
                                 z3="0.313883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.324295"
                                 y3="-2.780048"
                                 z3="0.534911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.989096"
                                 y3="-1.490741"
                                 z3="-0.784961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.029917"
                                 y3="-1.429976"
                                 z3="0.447652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.386163"
                                 y3="-4.220184"
                                 z3="-0.477597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0903"
                                 y3="-0.749675"
                                 z3="-0.804714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.661959"
                                 y3="-0.878963"
                                 z3="1.588764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.800761"
                                 y3="0.44785"
                                 z3="-0.845745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.437015"
                                 y3="0.986925"
                                 z3="0.294224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.381975"
                                 y3="0.347949"
                                 z3="1.533435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.379354"
                                 y3="-1.549897"
                                 z3="0.032802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.068206"
                                 y3="0.563384"
                                 z3="0.086853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.943651"
                                 y3="2.340519"
                                 z3="-1.499011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.069254"
                                 y3="2.511196"
                                 z3="0.880788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.784796"
                                 y3="2.507993"
                                 z3="0.138927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.875956"
                                 y3="3.240612"
                                 z3="0.664206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.570829"
                                 y3="-2.478215"
                                 z3="1.13156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.536709"
                                 y3="-1.062809"
                                 z3="0.745681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.171618"
                                 y3="-3.04222"
                                 z3="1.612879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.987322"
                                 y3="-3.564617"
                                 z3="0.116192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.445659"
                                 y3="-0.821888"
                                 z3="-1.47084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.375878"
                                 y3="-2.350797"
                                 z3="-1.362122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.649889"
                                 y3="-4.76493"
                                 z3="0.464574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.275568"
                                 y3="-4.230613"
                                 z3="-1.131033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.411845"
                                 y3="-4.787085"
                                 z3="-0.989979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.573048"
                                 y3="-1.159468"
                                 z3="-1.675798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.596173"
                                 y3="-1.409849"
                                 z3="2.545496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.86193"
                                 y3="0.774765"
                                 z3="2.417706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.161978"
                                 y3="-2.419961"
                                 z3="0.682254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.109909"
                                 y3="-0.895084"
                                 z3="0.528958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.811843"
                                 y3="-1.920922"
                                 z3="-0.917049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.933507"
                                 y3="2.121094"
                                 z3="-1.944077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.566402"
                                 y3="3.340895"
                                 z3="-1.760756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.963922"
                                 y3="2.994649"
                                 z3="1.291125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.817287"
                                 y3="2.986153"
                                 z3="-0.05501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.799591"
                                 y3="4.305287"
                                 z3="0.894442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.1967999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,22,13,16,20,21,7,9,12,8,19,10,15,14,18,5,6,3,4,2,1/E:(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCC3CC3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s8;s3;s10;s10;s1s12;s2s14;s13s15;s4;s4s5s6;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.397798 0.000000 5.351215 6.448488 0.000000 6.700747 7.805929 3.815195 0.000000 7.604964 8.325333 5.911999 2.370391 0.000000 5.149808 5.990191 4.448665 2.355798 2.457729 0.000000 5.631888 6.573924 1.481609 2.513506 4.491909 3.292376 0.000000 5.071038 5.730561 1.484045 4.963709 6.794917 5.124673 2.476967 0.000000 5.817708 7.131374 2.509352 1.477362 3.734631 2.751783 1.549866 3.792484 0.000000 3.771049 4.206596 2.514058 5.267846 6.751483 4.717193 3.083534 1.525848 4.204223 0.000000 6.642579 7.841330 1.476777 4.424360 6.699951 5.608153 2.469253 2.454553 3.180209 3.805100 0.000000 2.525557 3.651442 2.962449 5.277086 6.722666 4.438948 3.507335 2.550250 4.146208 1.426491 4.276015 0.000000 4.183197 3.766054 3.732708 6.092511 7.226037 5.258046 4.030223 2.552268 5.257486 1.416061 4.972389 2.464193 0.000000 1.422106 2.327471 4.316906 6.112034 7.178927 4.761361 4.651835 3.808607 5.167645 2.406929 5.664147 1.393020 2.776064 0.000000 2.323633 1.421475 5.126028 6.843208 7.637517 5.310911 5.332253 4.325691 6.061861 2.800871 6.505873 2.457049 2.399601 1.412427 0.000000 3.646801 2.530699 4.929239 6.861048 7.676730 5.560685 5.105955 3.874979 6.132222 2.483547 6.253875 2.887931 1.423657 2.451181 1.395336 0.000000 8.135169 9.234353 4.629510 1.469903 2.802145 3.727188 3.412271 5.856364 2.526969 6.423802 4.830789 6.572535 7.242324 7.504458 8.221888 8.129696 0.000000 6.418029 7.306686 4.629110 1.379472 1.384543 1.385616 3.271326 5.538353 2.478702 5.485847 5.513119 5.397147 6.096793 5.943724 6.522292 6.613913 2.487567 0.000000 1.484892 1.486929 6.589521 7.857546 8.481004 6.061881 6.804227 6.100661 7.098303 4.654944 7.926752 3.669640 4.641352 2.305461 2.303169 3.671722 9.314194 7.405357 0.000000 7.681575 8.168065 6.846111 3.588001 1.358359 2.782617 5.454088 7.563548 4.808043 7.274636 7.792423 7.170377 7.569917 7.378036 7.681897 7.786296 4.160255 2.329464 8.360576 0.000000 5.329373 5.837712 5.663124 3.578546 2.784145 1.357538 4.543303 6.147083 4.109158 5.491352 6.899612 5.149682 5.774697 5.122606 5.441054 5.771132 4.817621 2.330528 5.960368 2.401899 0.000000 6.687553 7.026514 6.806303 4.124873 2.439396 2.438135 5.542377 7.342150 5.027156 6.777084 7.947720 6.537875 6.963778 6.504197 6.713389 6.948724 5.060420 2.745514 7.210875 1.415244 1.415372 0.000000 6.675642 7.419751 2.161305 2.688688 4.537164 3.889184 1.119811 2.971335 2.196157 3.812073 2.650901 4.487858 4.547871 5.619821 6.147099 5.716553 3.155449 3.547517 7.781361 5.585628 5.088553 5.884450 0.000000 5.026422 5.695200 2.112489 2.805252 4.294501 2.752263 1.103411 2.540997 2.153003 2.609828 3.389409 3.066424 3.313014 3.994175 4.493964 4.238736 3.938448 3.080103 6.057632 5.026992 3.830992 4.898790 1.794904 0.000000 5.915565 6.224763 2.171706 5.215935 6.904798 5.486374 2.753674 1.119848 4.259911 2.166509 2.860834 3.456081 2.627047 4.569412 4.806754 4.047868 5.961289 5.771070 6.807488 7.670928 6.458930 7.533711 2.840913 2.754720 0.000000 5.395385 6.153486 2.091988 5.857912 7.810091 6.111455 3.398272 1.109271 4.574379 2.160642 2.532940 2.963540 3.136294 4.205579 4.780151 4.388828 6.678370 6.526839 6.427031 8.612911 7.148845 8.382299 3.856382 3.609160 1.782792 0.000000 4.929906 6.448302 2.796992 2.117015 3.984290 2.435325 2.164573 3.940821 1.101416 4.016218 3.695603 3.598880 5.122202 4.476054 5.497978 5.805191 3.376019 2.641599 6.248702 4.850037 3.714091 4.807086 3.087324 2.407738 4.614037 4.671894 0.000000 6.510190 8.002227 2.724758 2.092604 4.435515 3.772780 2.200082 4.180224 1.105627 4.851208 2.869836 4.777137 6.021115 5.907340 6.904607 6.987157 2.569275 3.327356 7.871698 5.615795 5.119607 5.968244 2.623507 3.079658 4.681178 4.764062 1.792956 0.000000 7.481331 8.440667 2.176428 4.757811 6.927714 6.099273 2.826952 2.800376 3.751684 4.278266 1.119815 5.024141 5.228085 6.387252 7.058019 6.598479 4.942851 5.863605 8.685831 8.050299 7.368139 8.311674 2.553834 3.714503 2.757576 2.918390 4.463928 3.484809 0.000000 7.034980 8.445056 2.128692 4.034218 6.392335 5.532090 2.701425 3.411567 2.852330 4.611078 1.103688 4.853089 5.842514 6.211752 7.173737 7.053746 4.263126 5.261103 8.399727 7.569947 6.876113 7.848778 2.877048 3.755389 3.863942 3.556061 3.429840 2.190386 1.795252 0.000000 6.689861 7.963833 2.122330 5.420178 7.708514 6.439997 3.416557 2.680681 4.083189 3.994386 1.104865 4.376324 5.194838 5.756063 6.643796 6.446539 5.872057 6.472853 7.970916 8.766124 7.701806 8.831187 3.709825 4.216930 3.224388 2.280388 4.405035 3.720939 1.800969 1.782391 0.000000 2.858042 4.512396 2.673032 4.960665 6.627835 4.421090 3.353786 2.752343 3.686761 2.188823 3.826510 1.092825 3.452792 2.186261 3.458665 3.980415 6.205066 5.255131 4.230948 7.200381 5.293262 6.680566 4.416369 3.213096 3.810682 3.027803 3.044431 4.136626 4.745734 4.224135 3.870186 0.000000 5.278245 4.684887 4.027366 6.412978 7.523127 5.811231 4.271876 2.745463 5.667731 2.173016 5.092288 3.451904 1.096131 3.872133 3.394078 2.175226 7.415607 6.482574 5.677939 7.910358 6.350901 7.423627 4.528192 3.629699 2.358763 3.303822 5.728268 6.393446 5.111137 6.038538 5.355052 4.350724 0.000000 4.498375 2.846039 5.876542 7.655620 8.266032 6.277182 5.967079 4.756175 7.044438 3.478256 7.167886 3.980777 2.204970 3.447182 2.175946 1.092915 8.888790 7.314666 4.218878 8.263231 6.331068 7.386086 6.461495 5.051769 4.738659 5.257505 6.770568 7.935142 7.406717 8.002577 7.378995 5.073166 2.528045 0.000000 8.472868 9.459817 4.341905 2.127792 3.608369 4.360252 3.211854 5.500051 2.781652 6.274924 4.340834 6.640174 7.054258 7.683675 8.336794 8.080660 1.107272 3.232830 9.649938 4.936024 5.498267 5.804848 2.630461 3.871493 5.449818 6.280491 3.816811 2.715587 4.228597 3.859771 5.414748 6.327700 7.082697 8.809153 0.000000 8.737479 9.689531 5.574928 2.097921 2.277110 3.923708 4.248268 6.704633 3.438119 7.160296 5.863721 7.324127 7.843812 8.140760 8.754825 8.640961 1.099391 2.547771 9.825921 3.579035 4.773828 4.702426 3.923585 4.581404 6.726267 7.593911 4.175078 3.629079 5.905221 5.346354 6.924204 7.042213 7.982174 9.319316 1.802033 0.000000 8.491857 9.823170 5.002727 2.129757 3.514807 4.357390 4.002071 6.363841 2.858392 6.993791 5.006633 7.001715 7.951257 7.972948 8.829860 8.848238 1.107666 3.196852 9.754857 4.840179 5.467485 5.734933 3.874474 4.666669 6.592394 7.070925 3.584098 2.513326 5.226771 4.229150 5.958785 6.474747 8.193236 9.675829 1.796980 1.797811 0.000000 2.122531 2.123151 7.154355 8.762839 9.519623 7.080877 7.552687 6.572138 7.893753 5.173133 8.406025 4.198010 5.161515 2.924840 2.921613 4.200522 10.203608 8.401104 1.107270 9.443609 7.044444 8.309282 8.539296 6.877158 7.311878 6.726962 7.041225 8.588573 9.186579 8.919520 8.311358 4.703907 6.171463 4.688927 10.499841 10.774202 10.600214 0.000000 2.117773 2.118388 7.260302 8.031548 8.390943 6.050408 7.303285 6.911083 7.427007 5.477140 8.627814 4.452601 5.463012 3.129402 3.127436 4.454596 9.501144 7.426051 1.100718 8.122155 5.739149 6.884364 8.283638 6.519996 7.606612 7.328200 6.521776 8.238019 9.403913 9.009381 8.752678 4.922798 6.484961 4.912423 9.944024 9.922937 9.929428 1.841331 0.000000 8.734077 9.134830 7.845313 4.449584 2.082642 3.878549 6.420822 8.570919 5.768747 8.318806 8.725713 8.256788 8.558476 8.446460 8.694855 8.758866 4.751631 3.309843 9.357222 1.096600 3.416319 2.193884 6.441334 6.029982 8.613487 9.629342 5.879846 6.504728 8.916565 8.466122 9.729218 8.294052 8.839009 9.170209 5.507435 3.966388 5.390918 10.449341 9.066437 0.000000 4.553130 4.919663 5.887486 4.434119 3.879905 2.080801 4.967688 6.179276 4.684928 5.278393 7.231580 4.792967 5.454014 4.489823 4.713593 5.207406 5.768170 3.310071 5.016823 3.417103 1.096504 2.195481 5.642259 4.136898 6.563450 7.127955 4.111035 5.711461 7.770282 7.310921 7.925160 5.052409 6.143222 5.735820 6.399734 5.816496 6.385842 6.114616 4.717217 4.359671 0.000000 7.093832 7.208816 7.772933 5.216822 3.427043 3.425816 6.547428 8.205953 6.088615 7.511126 8.966091 7.235386 7.562213 7.019402 7.089926 7.367537 6.125460 3.837472 7.420259 2.197952 2.197926 1.091959 6.897969 5.827454 8.382870 9.244220 5.806515 7.040957 9.331390 8.904313 9.825252 7.455847 8.031378 7.691605 6.865136 5.702193 6.789428 8.522247 6.964624 2.561143 2.563416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3433492 0.1825449 0.1336800</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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 75988 LenC2= 12928 LenP2D= 40465.</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= 260 RedAO= T EigKep= 5.45D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42.</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">-989.492733489999</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.554996980604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062263490605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.748298672380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193301691776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.762371478944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014072806564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.796130997591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033759518647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797665454476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001534456885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797719558624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054104148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797744214214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024655590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797747699388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003485174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797689110796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058588591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797689481301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797689520742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797689851043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797689871930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797689872880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797689873019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.797689873034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-989.797689873</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.854857535708e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.845570572528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.101096111638e+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=584753629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   939524096 MDV=   363660128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660128 LenY=   363592087</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=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.29659663e-02 -3.43332205e-01 3.35909228e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001892005 -0.001625735 -0.016448229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008127510 0.013070037 0.006496346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917938 -0.010972275 0.020234131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003620154 -0.003044936 0.009935627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003080677 -0.013464651 -0.006999475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260682 -0.013815911 -0.006613392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007212643 0.005777139 -0.007169414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050839 -0.005462320 -0.010684626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000700353 0.012933952 -0.007418779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004713533 -0.009831163 0.001452130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003641105 0.006873248 -0.016084455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002723937 -0.005809313 0.000393915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002326714 0.002804945 0.008326574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004996711 0.006417039 0.016641444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006956350 -0.010830725 -0.011844464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000607518 -0.000426451 0.007374969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006345813 0.009388287 -0.006438796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001071459 0.012320016 -0.002970434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002209795 0.004569491 -0.004386745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004308579 -0.002584943 0.000945703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004941308 -0.001438330 -0.000295812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238215 0.007777383 0.002494667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001530232 -0.004673754 -0.000286764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322611 -0.004651834 -0.005211067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001082433 0.001083097 0.002621674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005410086 0.000958333 0.000396763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005752551 -0.006132314 0.005638069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187126 0.001025264 0.005991288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001491124 -0.001066715 0.010098483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002515514 -0.000122904 -0.000261064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001648842 -0.001498490 -0.000080054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001337278 -0.001556183 -0.001399828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001624413 -0.003097066 0.003631662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002071703 0.003341025 0.003324473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000240170 -0.001761923 0.003667342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004836087 -0.001010096 0.002389385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003383823 -0.000666391 -0.000894342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002169681 0.006024108 -0.004977008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003130169 0.005359416 -0.004991431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000632115 -0.000227702 0.000027159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000747441 -0.000614500 0.000177897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000393459 0.006663848 0.003196478</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020234131</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006059073</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808737562351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808851046450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113484099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808851213898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808974695064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123481167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808973222447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001472617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808975464353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002241906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808975457269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808975492215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808975493214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808975493529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808975493567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-989.808975494</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.851062200076e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.817001239738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.087035425157e+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=584753629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   939524096 MDV=   363660128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660128 LenY=   363592087</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=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-18.805385 -18.804270 -14.025818 -13.993475 -13.992034 -13.991815 -10.012877 -9.992214 -9.963274 -9.962824 -9.943282 -9.942045 -9.924593 -9.921950 -9.917877 -9.913431 -9.912026 -9.911526 -9.910789 -9.904218 -9.903657 -9.903274 -1.022231 -0.938245 -0.915290 -0.849351 -0.836860 -0.806867 -0.781546 -0.709337 -0.702142 -0.682256 -0.676588 -0.640589 -0.634709 -0.611642 -0.597924 -0.581335 -0.559560 -0.551560 -0.537387 -0.515879 -0.473833 -0.464485 -0.463604 -0.459457 -0.456616 -0.442576 -0.430085 -0.424748 -0.421752 -0.401554 -0.397481 -0.391949 -0.386866 -0.380635 -0.374948 -0.364528 -0.361769 -0.357158 -0.354207 -0.348783 -0.342708 -0.337068 -0.329723 -0.324144 -0.319783 -0.316219 -0.301603 -0.300807 -0.292555 -0.273051 -0.270095 -0.264642 -0.246314 -0.214872 -0.187708 -0.181099 -0.178670 -0.164197 -0.064308 -0.034792 -0.032000 -0.025010 0.032344 0.056972 0.072823 0.075230 0.081789 0.085342 0.096097 0.098618 0.102118 0.104736 0.108971 0.116208 0.125107 0.128779 0.130297 0.134699 0.136848 0.137476 0.141938 0.153226 0.157561 0.159012 0.169572 0.174421 0.180666 0.182290 0.183019 0.187475 0.189258 0.197528 0.207368 0.208385 0.217811 0.221338 0.228652 0.232293 0.244245 0.247662 0.251060 0.251959 0.253880 0.256399 0.264117 0.277956 0.278820 0.287575 0.293112 0.293882 0.304892 0.311248 0.315599 0.318588 0.321498 0.335811 0.336094 0.343400 0.349112 0.351228 0.358844 0.363949 0.365787 0.375685 0.377587 0.383247 0.384215 0.398826 0.401930 0.405725 0.412256 0.413013 0.420154 0.424282 0.428830 0.437557 0.440129 0.452832 0.456511 0.465747 0.477724 0.485637 0.489104 0.501627 0.505069 0.523156 0.548676 0.554476 0.575536 0.589444 0.596306 0.613274 0.620456 0.623505 0.641319 0.646743 0.656602 0.685200 0.697034 0.719981 0.733964 0.739276 0.755626 0.763685 0.765341 0.777334 0.810081 0.811916 0.813330 0.825049 0.830875 0.844989 0.847008 0.867707 0.880917 0.893215 0.899575 0.920800 0.936149 0.948534 0.959797 0.969383 0.977879 0.998051 1.009490 1.035063 1.043892 1.052803 1.067206 1.076540 1.081374 1.097206 1.105396 1.120097 1.126703 1.142032 1.154606 1.169738 1.173875 1.188458 1.207949 1.215883 1.218633 1.254314 1.292342 1.332322 1.362559 1.382739 1.398986 1.451838 1.460896 1.490002 1.519064 1.574808 1.745184 1.760846 22.300008 22.363600 22.440431 22.461461 22.523566 22.526537 22.536155 22.565320 22.573970 22.582707 22.618938 22.654132 22.669424 22.676899 22.717933 22.784785 31.490638 31.534176 31.545726 31.561811 41.534056 41.549120</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.116513 29.116442 22.046599 22.045859 22.045614 22.049729 15.959635 15.957834 15.954023 15.953761 15.956096 15.955927 15.957500 15.957666 15.957270 15.957441 15.957742 15.955657 15.955165 15.955193 15.955417 15.953765 2.304492 2.815517 1.822937 1.809743 1.774854 2.088666 1.575285 1.675467 1.679904 1.684377 1.531356 1.585351 1.585469 1.637295 1.729021 1.682301 1.601690 1.739310 1.662253 1.489092 1.247126 1.570918 1.485826 1.293648 1.446221 1.319859 1.172851 1.312433 1.274876 1.398016 1.214857 1.262732 1.386544 1.317309 1.462388 1.142922 1.368275 1.184860 1.365606 1.410760 1.192700 1.389157 1.197181 1.364739 2.079788 1.754439 1.765311 2.071368 1.270981 1.440880 1.282863 1.398288 1.891333 1.428743 1.869091 1.786145 1.856212 1.680633 1.690914 1.508096 1.707990 1.665430 2.105090 2.365666 1.646575 1.565765 1.726089 1.671198 1.301943 1.473998 1.486863 1.449571 1.477692 1.260272 1.286547 1.289483 1.412052 1.402817 1.076447 1.247966 1.213497 1.476077 1.534327 1.438778 1.129422 1.385482 1.570549 1.206718 1.422810 1.464286 1.363196 1.443826 1.343493 2.092450 1.461161 1.418049 1.378863 1.462950 1.411860 1.357801 1.560177 1.501541 1.672493 1.600235 1.363719 1.567574 1.272860 1.501314 1.921749 1.675343 1.491374 1.707462 1.530844 1.459666 1.714461 1.517455 1.597343 1.530891 1.792301 1.651994 1.916464 1.916734 1.987968 2.065914 2.235498 1.936385 2.025059 2.141210 2.030324 1.993781 1.941037 1.878208 2.012440 1.946232 2.199114 2.062129 2.090089 2.065589 1.983153 1.952376 2.252553 1.978890 2.441793 2.198900 2.148989 1.907270 2.124394 2.696625 1.898026 2.409880 2.621754 2.435875 3.424899 2.144453 2.167788 2.362002 2.419285 2.260389 2.179793 2.259308 2.258640 2.264013 2.540543 2.320872 2.461684 2.412179 2.705180 2.438159 2.488304 2.871365 2.587561 2.789848 2.810276 2.848159 2.731240 2.806301 2.739945 2.977564 2.900901 2.683311 2.826291 2.734112 2.920162 2.780493 2.828973 2.822899 2.930425 2.712341 2.674853 2.660652 2.603631 2.694661 2.640534 2.797546 2.726081 2.656636 2.700810 2.934454 2.747659 2.711040 2.714426 2.603148 2.657219 2.773456 2.964017 2.959885 3.219732 2.848098 3.435943 3.108181 3.357729 3.988479 3.939290 3.466449 5.342009 5.523812 57.405335 57.403198 57.401789 57.392734 57.401171 57.400371 57.406340 57.396274 57.400791 57.400199 57.404676 57.386612 57.387647 57.388928 57.400807 57.384106 80.071186 80.072087 80.073528 80.069316 105.844876 105.838591</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.851062200076D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15369.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T19:03:44.000+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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.253905 -0.252056 -0.116577 -0.091021 -0.076700 -0.054075 -0.370115 -0.542325 -0.409554 0.539285 -0.646824 -0.466342 -0.471543 0.199339 0.157674 -0.336160 -0.627870 0.075525 -0.218699 -0.292036 -0.289893 -0.195268 0.213529 0.269283 0.206130 0.218018 0.271774 0.225152 0.201777 0.224216 0.232190 0.282477 0.240208 0.251853 0.225024 0.269783 0.217363 0.236183 0.236816 0.240303 0.242424 0.234636</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="75">-13.99181 -10.01288 -9.99221 -9.96327 -9.96282 -9.94328 -9.94205 -9.92459 -9.92195 -9.91788 -9.91343 -9.91203 -9.91153 -9.91079 -9.90422 -9.90366 -9.90327 -1.02223 -0.93824 -0.91529 -0.84935 -0.83686 -0.80687 -0.78155 -0.70934 -0.70214 -0.68226 -0.67659 -0.64059 -0.63471 -0.61164 -0.59792 -0.58133 -0.55956 -0.55156 -0.53739 -0.51588 -0.47383 -0.46449 -0.46360 -0.45946 -0.45662 -0.44258 -0.43009 -0.42475 -0.42175 -0.40155 -0.39748 -0.39195 -0.38687 -0.38064 -0.37495 -0.36453 -0.36177 -0.35716 -0.35421 -0.34878 -0.34271 -0.33707 -0.32972 -0.32414 -0.31978 -0.31622 -0.30160 -0.30081 -0.29255 -0.27305 -0.27009 -0.26464 -0.24631 -0.21487 -0.18771 -0.18110 -0.17867 -0.16420</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.06431 -0.03479 -0.03200 -0.02501 0.03234 0.05697 0.07282 0.07523 0.08179 0.08534 0.09610 0.09862 0.10212 0.10474 0.10897 0.11621 0.12511 0.12878 0.13030 0.13470 0.13685 0.13748 0.14194 0.15323 0.15756 0.15901 0.16957 0.17442 0.18067 0.18229 0.18302 0.18747 0.18926 0.19753 0.20737 0.20839 0.21781 0.22134 0.22865 0.23229 0.24424 0.24766 0.25106 0.25196 0.25388 0.25640 0.26412 0.27796 0.27882 0.28757 0.29311 0.29388 0.30489 0.31125 0.31560 0.31859 0.32150 0.33581 0.33609 0.34340 0.34911 0.35123 0.35884 0.36395 0.36579 0.37568 0.37759 0.38325 0.38422 0.39883 0.40193 0.40572 0.41226 0.41301 0.42015 0.42428 0.42883 0.43756 0.44013 0.45283 0.45651 0.46575 0.47772 0.48564 0.48910 0.50163 0.50507 0.52316 0.54868 0.55448 0.57554 0.58944 0.59631 0.61327 0.62046 0.62350 0.64132 0.64674 0.65660 0.68520 0.69703 0.71998 0.73396 0.73928 0.75563 0.76368 0.76534 0.77733 0.81008 0.81192 0.81333 0.82505 0.83087 0.84499 0.84701 0.86771 0.88092 0.89322 0.89957 0.92080 0.93615 0.94853 0.95980 0.96938 0.97788 0.99805 1.00949 1.03506 1.04389 1.05280 1.06721 1.07654 1.08137 1.09721 1.10540 1.12010 1.12670 1.14203 1.15461 1.16974 1.17387 1.18846 1.20795 1.21588 1.21863 1.25431 1.29234 1.33232 1.36256 1.38274 1.39899 1.45184 1.46090 1.49000 1.51906 1.57481 1.74518 1.76085 22.30001 22.36360 22.44043 22.46146 22.52357 22.52654 22.53615 22.56532 22.57397 22.58271 22.61894 22.65413 22.66942 22.67690 22.71793 22.78478 31.49064 31.53418 31.54573 31.56181 41.53406 41.54912</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="260">-18.80538 -18.80427 -14.02582 -13.99348 -13.99203 -13.99181 -10.01288 -9.99221 -9.96327 -9.96282 -9.94328 -9.94205 -9.92459 -9.92195 -9.91788 -9.91343 -9.91203 -9.91153 -9.91079 -9.90422 -9.90366 -9.90327 -1.02223 -0.93824 -0.91529 -0.84935 -0.83686 -0.80687 -0.78155 -0.70934 -0.70214 -0.68226 -0.67659 -0.64059 -0.63471 -0.61164 -0.59792 -0.58133 -0.55956 -0.55156 -0.53739 -0.51588 -0.47383 -0.46449 -0.46360 -0.45946 -0.45662 -0.44258 -0.43009 -0.42475 -0.42175 -0.40155 -0.39748 -0.39195 -0.38687 -0.38064 -0.37495 -0.36453 -0.36177 -0.35716 -0.35421 -0.34878 -0.34271 -0.33707 -0.32972 -0.32414 -0.31978 -0.31622 -0.30160 -0.30081 -0.29255 -0.27305 -0.27009 -0.26464 -0.24631 -0.21487 -0.18771 -0.18110 -0.17867 -0.16420 -0.06431 -0.03479 -0.03200 -0.02501 0.03234 0.05697 0.07282 0.07523 0.08179 0.08534 0.09610 0.09862 0.10212 0.10474 0.10897 0.11621 0.12511 0.12878 0.13030 0.13470 0.13685 0.13748 0.14194 0.15323 0.15756 0.15901 0.16957 0.17442 0.18067 0.18229 0.18302 0.18747 0.18926 0.19753 0.20737 0.20839 0.21781 0.22134 0.22865 0.23229 0.24424 0.24766 0.25106 0.25196 0.25388 0.25640 0.26412 0.27796 0.27882 0.28757 0.29311 0.29388 0.30489 0.31125 0.31560 0.31859 0.32150 0.33581 0.33609 0.34340 0.34911 0.35123 0.35884 0.36395 0.36579 0.37568 0.37759 0.38325 0.38422 0.39883 0.40193 0.40572 0.41226 0.41301 0.42015 0.42428 0.42883 0.43756 0.44013 0.45283 0.45651 0.46575 0.47772 0.48564 0.48910 0.50163 0.50507 0.52316 0.54868 0.55448 0.57554 0.58944 0.59631 0.61327 0.62046 0.62350 0.64132 0.64674 0.65660 0.68520 0.69703 0.71998 0.73396 0.73928 0.75563 0.76368 0.76534 0.77733 0.81008 0.81192 0.81333 0.82505 0.83087 0.84499 0.84701 0.86771 0.88092 0.89322 0.89957 0.92080 0.93615 0.94853 0.95980 0.96938 0.97788 0.99805 1.00949 1.03506 1.04389 1.05280 1.06721 1.07654 1.08137 1.09721 1.10540 1.12010 1.12670 1.14203 1.15461 1.16974 1.17387 1.18846 1.20795 1.21588 1.21863 1.25431 1.29234 1.33232 1.36256 1.38274 1.39899 1.45184 1.46090 1.49000 1.51906 1.57481 1.74518 1.76085 22.30001 22.36360 22.44043 22.46146 22.52357 22.52654 22.53615 22.56532 22.57397 22.58271 22.61894 22.65413 22.66942 22.67690 22.71793 22.78478 31.49064 31.53418 31.54573 31.56181 41.53406 41.54912</array>
                        <matrix cols="260"
                                dataType="xsd:double"
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                           <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>
                        </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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13242 0.85925 0.95435 0.91019 1.19606 1.06608 1.14173 0.36709 0.26304 0.37733 1.13242 0.85925 0.95400 0.91013 1.28400 1.10930 1.01076 0.44862 0.33410 0.22360 1.15938 0.83094 0.82827 0.74585 0.90907 0.94188 1.16254 0.07585 0.09345 0.35798 1.15913 0.83117 0.81631 0.69238 0.97737 0.95972 1.15315 0.09627 0.06188 0.36262 1.15971 0.83037 0.88378 0.73291 1.07042 0.97911 0.88827 0.23623 0.05568 0.26123 1.15972 0.83035 0.88509 0.73397 1.04207 0.98379 0.91186 0.17873 0.02988 0.31202 1.17434 0.81417 0.73264 0.63328 0.85252 0.90103 0.87745 0.06284 0.17447 0.13625 1.17432 0.81411 0.72934 0.68439 0.82443 0.90765 0.90638 0.09131 0.13928 0.24112 1.17433 0.81415 0.73628 0.63609 0.82879 0.91080 0.89288 0.07212 0.16866 0.14993 1.17440 0.81399 0.75503 0.39731 0.81599 0.86542 0.89920 0.12929 -0.07080 -0.29037 1.17429 0.81431 0.73410 0.69235 0.93575 0.80937 0.93176 0.21936 0.10498 0.20894 1.17430 0.81402 0.74501 0.56996 0.83354 0.87031 0.93595 0.18322 0.12369 0.21751 1.17437 0.81410 0.74765 0.56044 0.81698 0.87480 0.92298 0.20556 0.16646 0.16908 1.17439 0.81391 0.77124 0.32139 0.88602 0.88731 0.78817 0.13062 0.00151 0.01553 1.17438 0.81395 0.77130 0.32902 0.83779 0.76375 0.96062 0.15811 0.04121 -0.00867 1.17433 0.81415 0.74672 0.53525 0.83720 0.88355 0.91211 0.21046 0.10290 0.11241 1.17424 0.81437 0.73249 0.70879 0.83234 0.91402 0.94661 0.13025 0.17939 0.21226 1.17440 0.81440 0.78175 0.25082 0.86877 0.86494 0.80831 0.16822 -0.02887 0.19033 1.17462 0.81399 0.77655 0.61752 0.89477 0.89348 0.70493 0.14518 0.12721 0.05763 1.17447 0.81417 0.77447 0.47357 0.94178 0.86854 0.75779 0.16508 0.10927 0.20585 1.17447 0.81416 0.77525 0.47363 0.94771 0.87052 0.75126 0.16597 0.10487 0.20198 1.17432 0.81430 0.75179 0.47054 0.89080 0.92934 0.81821 -0.05155 0.16318 0.23682 0.51176 0.30361 0.51253 0.21203 0.51252 0.28642 0.51284 0.26705 0.50902 0.22398 0.51708 0.27756 0.50916 0.30015 0.51523 0.26504 0.51330 0.25936 0.50686 0.21170 0.51573 0.24860 0.51154 0.24101 0.51197 0.26925 0.50350 0.20602 0.51129 0.26459 0.51447 0.25683 0.51518 0.24702 0.51674 0.24342 0.51615 0.24019 0.51158 0.25675</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.267535 -0.266178 -0.105208 -0.109988 -0.097715 -0.067473 -0.358996 -0.512335 -0.384038 0.510523 -0.625206 -0.467515 -0.452422 0.209916 0.158536 -0.329070 -0.644766 0.106925 -0.205878 -0.284975 -0.279826 -0.197758 0.184627 0.275436 0.201062 0.220111 0.266994 0.205360 0.190695 0.219727 0.227342 0.281444 0.235668 0.247458 0.218775 0.290486 0.224120 0.228704 0.237801 0.239842 0.243656 0.231671</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.88999818e-02 -4.58391694e-01 1.69807643e-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">-0.0735 -1.1651 0.4316</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2447</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.8485 -110.3952 -129.2064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6788 2.0020 -2.1477</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.0318 12.4215 -6.3897 -4.6788 2.0020 -2.1477</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.1291 45.1479 8.9545 14.0510 16.2659 -22.0275 -23.3230 9.1785 -8.9040 31.9349</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6670.9907 -3199.2720 -774.8534 -57.1266 -39.3983 106.5928 1.4852 -232.1462 -8.6049 -1528.2050 -1164.3294 -683.1104 -33.7109 48.0276 -19.1090</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">-989.8089755</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.402E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.637E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.4844746,9.2350681,-4.7505935,-3.4786024,1.4884209,-1.596747</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H20N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0289 -0.4583917 0.1698076</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.96848524"
                        y3="1.3188151"
                        z3="-1.95735313">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012813 -0.000008480 -0.000023494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030323 0.000007926 -0.000005671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007844 -0.000011119 -0.000009346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007571 0.000004600 -0.000013928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004248 -0.000003477 0.000002227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002129 -0.000000198 0.000003456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004746 -0.000002297 0.000002844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005331 -0.000002706 0.000005187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003718 0.000000241 -0.000000322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001468 0.000009167 0.000002850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005668 0.000002956 0.000001663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005846 -0.000004192 -0.000001190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000588 0.000005552 -0.000005414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004161 -0.000000776 0.000006870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012155 -0.000006957 0.000002070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003173 -0.000006039 -0.000000606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005472 0.000015335 0.000012173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006315 -0.000006344 0.000008040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017611 0.000009337 0.000015886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007294 0.000007848 -0.000011848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006129 0.000001020 -0.000013494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002381 -0.000003307 0.000010280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003018 0.000000392 -0.000006341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003418 0.000003946 0.000006061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002539 -0.000002671 -0.000004991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005230 -0.000002101 0.000002529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000501 0.000001943 -0.000000142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000341 -0.000000713 -0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002396 -0.000000139 -0.000004155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006037 0.000001793 -0.000001903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002638 0.000002040 -0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000218 0.000001562 0.000003775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000711 -0.000002555 -0.000001183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000372 -0.000003178 -0.000001247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003675 0.000001961 0.000000637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006700 -0.000007455 -0.000001321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000259 0.000005772 0.000001580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002445 -0.000008908 0.000003766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002691 -0.000000141 0.000002463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003578 0.000002579 0.000004616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001695 -0.000001654 0.000003475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000002882 -0.000000560 0.000004921</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.04430055"
                        y3="2.23330136"
                        z3="-0.01937179"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.06047272"
                        y3="-2.8325542"
                        z3="-0.24122511"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.15441966"
                        y3="-0.7783373"
                        z3="-0.2218438"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.19166351"
                        y3="1.18739417"
                        z3="0.60203527"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.85168247"
                        y3="1.18315043"
                        z3="-0.14956313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.00402295"
                        y3="-1.96429816"
                        z3="0.31388258"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.32429454"
                        y3="-2.7800479"
                        z3="0.53491145"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.98909625"
                        y3="-1.49074075"
                        z3="-0.78496124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02991673"
                        y3="-1.42997589"
                        z3="0.44765229"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.38616274"
                        y3="-4.22018404"
                        z3="-0.4775973"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.09029968"
                        y3="-0.74967502"
                        z3="-0.80471435"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.66195884"
                        y3="-0.87896317"
                        z3="1.58876384"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.80076064"
                        y3="0.44785028"
                        z3="-0.84574455"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4370151"
                        y3="0.98692514"
                        z3="0.29422435"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.38197536"
                        y3="0.34794916"
                        z3="1.53343503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.37935437"
                        y3="-1.54989719"
                        z3="0.03280218"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.06820593"
                        y3="0.563384"
                        z3="0.08685275"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.94365109"
                        y3="2.34051857"
                        z3="-1.49901059"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.0692542"
                        y3="2.51119647"
                        z3="0.88078834"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.7847957"
                        y3="2.50799323"
                        z3="0.13892715"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.87595603"
                        y3="3.24061173"
                        z3="0.66420572"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.57082882"
                        y3="-2.47821475"
                        z3="1.13156005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.53670908"
                        y3="-1.06280922"
                        z3="0.74568137"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.1716182"
                        y3="-3.04221966"
                        z3="1.61287928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.98732246"
                        y3="-3.56461714"
                        z3="0.11619175"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.44565878"
                        y3="-0.82188821"
                        z3="-1.47084019"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.37587793"
                        y3="-2.35079729"
                        z3="-1.36212216"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.64988859"
                        y3="-4.76492995"
                        z3="0.46457353"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.27556759"
                        y3="-4.23061296"
                        z3="-1.13103271"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.41184468"
                        y3="-4.78708458"
                        z3="-0.98997869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.57304842"
                        y3="-1.15946818"
                        z3="-1.67579827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.59617292"
                        y3="-1.40984926"
                        z3="2.54549558"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.86192986"
                        y3="0.77476474"
                        z3="2.41770612"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.16197825"
                        y3="-2.41996131"
                        z3="0.68225415"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.10990905"
                        y3="-0.89508365"
                        z3="0.52895792"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.81184324"
                        y3="-1.92092174"
                        z3="-0.91704947"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.93350704"
                        y3="2.12109394"
                        z3="-1.94407736"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.56640162"
                        y3="3.34089483"
                        z3="-1.76075571"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.96392162"
                        y3="2.99464913"
                        z3="1.29112517"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.81728678"
                        y3="2.98615331"
                        z3="-0.05500961"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.79959116"
                        y3="4.30528693"
                        z3="0.89444225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.1967999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,22,13,16,20,21,7,9,12,8,19,10,15,14,18,5,6,3,4,2,1/E:(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCC3CC3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s8;s3;s10;s10;s1s12;s2s14;s13s15;s4;s4s5s6;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210549</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-Nov-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.96849"
                        y3="1.31882"
                        z3="-1.95735"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.0443"
                        y3="2.2333"
                        z3="-0.01937"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.06047"
                        y3="-2.83255"
                        z3="-0.24123"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.15442"
                        y3="-0.77834"
                        z3="-0.22184"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.19166"
                        y3="1.18739"
                        z3="0.60204"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.85168"
                        y3="1.18315"
                        z3="-0.14956"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.00402"
                        y3="-1.9643"
                        z3="0.31388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3243"
                        y3="-2.78005"
                        z3="0.53491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9891"
                        y3="-1.49074"
                        z3="-0.78496"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02992"
                        y3="-1.42998"
                        z3="0.44765"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.38616"
                        y3="-4.22018"
                        z3="-0.4776"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0903"
                        y3="-0.74968"
                        z3="-0.80471"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.66196"
                        y3="-0.87896"
                        z3="1.58876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.80076"
                        y3="0.44785"
                        z3="-0.84575"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.43702"
                        y3="0.98693"
                        z3="0.29422"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.38198"
                        y3="0.34795"
                        z3="1.53344"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.37935"
                        y3="-1.5499"
                        z3="0.0328"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.06821"
                        y3="0.56338"
                        z3="0.08685"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.94365"
                        y3="2.34052"
                        z3="-1.49901"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.06925"
                        y3="2.5112"
                        z3="0.88079"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.7848"
                        y3="2.50799"
                        z3="0.13893"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.87596"
                        y3="3.24061"
                        z3="0.66421"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.57083"
                        y3="-2.47822"
                        z3="1.13156"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.53671"
                        y3="-1.06281"
                        z3="0.74568"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.17162"
                        y3="-3.04222"
                        z3="1.61288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.98732"
                        y3="-3.56462"
                        z3="0.11619"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.44566"
                        y3="-0.82189"
                        z3="-1.47084"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.37588"
                        y3="-2.3508"
                        z3="-1.36212"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.64989"
                        y3="-4.76493"
                        z3="0.46457"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.27557"
                        y3="-4.23061"
                        z3="-1.13103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.41185"
                        y3="-4.78709"
                        z3="-0.98998"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.57305"
                        y3="-1.15947"
                        z3="-1.6758"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.59617"
                        y3="-1.40985"
                        z3="2.5455"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.86193"
                        y3="0.77477"
                        z3="2.41771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.16198"
                        y3="-2.41996"
                        z3="0.68225"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.10991"
                        y3="-0.89508"
                        z3="0.52896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.81184"
                        y3="-1.92092"
                        z3="-0.91705"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.93351"
                        y3="2.12109"
                        z3="-1.94408"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.5664"
                        y3="3.3409"
                        z3="-1.76076"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.96392"
                        y3="2.99465"
                        z3="1.29113"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.81729"
                        y3="2.98615"
                        z3="-0.05501"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.79959"
                        y3="4.30529"
                        z3="0.89444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 20 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.1967999999998</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/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,22,13,16,20,21,7,9,12,8,19,10,15,14,18,5,6,3,4,2,1/E:(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCC3CC3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s8;s3;s10;s10;s1s12;s2s14;s13s15;s4;s4s5s6;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25576.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=000210549-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">000210549</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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">0.000160 0.000039 0.092909 0.026716</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.603961e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1755.0506274172</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="O"
                                 id="a1"
                                 x3="-2.968485"
                                 y3="1.318815"
                                 z3="-1.957353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.044301"
                                 y3="2.233301"
                                 z3="-0.019372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.060473"
                                 y3="-2.832554"
                                 z3="-0.241225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.15442"
                                 y3="-0.778337"
                                 z3="-0.221844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.191664"
                                 y3="1.187394"
                                 z3="0.602035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.851682"
                                 y3="1.18315"
                                 z3="-0.149563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.004023"
                                 y3="-1.964298"
                                 z3="0.313883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.324295"
                                 y3="-2.780048"
                                 z3="0.534911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.989096"
                                 y3="-1.490741"
                                 z3="-0.784961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.029917"
                                 y3="-1.429976"
                                 z3="0.447652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.386163"
                                 y3="-4.220184"
                                 z3="-0.477597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0903"
                                 y3="-0.749675"
                                 z3="-0.804714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.661959"
                                 y3="-0.878963"
                                 z3="1.588764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.800761"
                                 y3="0.44785"
                                 z3="-0.845745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.437015"
                                 y3="0.986925"
                                 z3="0.294224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.381975"
                                 y3="0.347949"
                                 z3="1.533435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.379354"
                                 y3="-1.549897"
                                 z3="0.032802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.068206"
                                 y3="0.563384"
                                 z3="0.086853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.943651"
                                 y3="2.340519"
                                 z3="-1.499011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.069254"
                                 y3="2.511196"
                                 z3="0.880788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.784796"
                                 y3="2.507993"
                                 z3="0.138927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.875956"
                                 y3="3.240612"
                                 z3="0.664206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.570829"
                                 y3="-2.478215"
                                 z3="1.13156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.536709"
                                 y3="-1.062809"
                                 z3="0.745681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.171618"
                                 y3="-3.04222"
                                 z3="1.612879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.987322"
                                 y3="-3.564617"
                                 z3="0.116192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.445659"
                                 y3="-0.821888"
                                 z3="-1.47084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.375878"
                                 y3="-2.350797"
                                 z3="-1.362122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.649889"
                                 y3="-4.76493"
                                 z3="0.464574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.275568"
                                 y3="-4.230613"
                                 z3="-1.131033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.411845"
                                 y3="-4.787085"
                                 z3="-0.989979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.573048"
                                 y3="-1.159468"
                                 z3="-1.675798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.596173"
                                 y3="-1.409849"
                                 z3="2.545496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.86193"
                                 y3="0.774765"
                                 z3="2.417706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.161978"
                                 y3="-2.419961"
                                 z3="0.682254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.109909"
                                 y3="-0.895084"
                                 z3="0.528958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.811843"
                                 y3="-1.920922"
                                 z3="-0.917049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.933507"
                                 y3="2.121094"
                                 z3="-1.944077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.566402"
                                 y3="3.340895"
                                 z3="-1.760756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.963922"
                                 y3="2.994649"
                                 z3="1.291125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.817287"
                                 y3="2.986153"
                                 z3="-0.05501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.799591"
                                 y3="4.305287"
                                 z3="0.894442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.1967999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,22,13,16,20,21,7,9,12,8,19,10,15,14,18,5,6,3,4,2,1/E:(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCC3CC3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s8;s3;s10;s10;s1s12;s2s14;s13s15;s4;s4s5s6;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.397798 0.000000 5.351214 6.448488 0.000000 6.700746 7.805930 3.815196 0.000000 7.604964 8.325334 5.912000 2.370390 0.000000 5.149808 5.990191 4.448665 2.355798 2.457729 0.000000 5.631888 6.573924 1.481609 2.513506 4.491909 3.292376 0.000000 5.071037 5.730561 1.484045 4.963710 6.794918 5.124673 2.476967 0.000000 5.817707 7.131374 2.509351 1.477363 3.734631 2.751782 1.549866 3.792484 0.000000 3.771049 4.206596 2.514058 5.267847 6.751484 4.717192 3.083535 1.525848 4.204223 0.000000 6.642579 7.841330 1.476778 4.424361 6.699951 5.608152 2.469254 2.454553 3.180208 3.805100 0.000000 2.525557 3.651442 2.962449 5.277087 6.722667 4.438948 3.507336 2.550250 4.146208 1.426491 4.276015 0.000000 4.183196 3.766053 3.732708 6.092511 7.226037 5.258046 4.030223 2.552269 5.257486 1.416061 4.972389 2.464193 0.000000 1.422105 2.327471 4.316906 6.112035 7.178927 4.761361 4.651836 3.808607 5.167645 2.406929 5.664147 1.393020 2.776064 0.000000 2.323633 1.421475 5.126028 6.843208 7.637518 5.310910 5.332253 4.325691 6.061860 2.800870 6.505873 2.457048 2.399601 1.412427 0.000000 3.646801 2.530699 4.929239 6.861048 7.676730 5.560684 5.105955 3.874979 6.132222 2.483546 6.253875 2.887931 1.423656 2.451181 1.395336 0.000000 8.135168 9.234353 4.629510 1.469902 2.802145 3.727188 3.412271 5.856364 2.526968 6.423802 4.830788 6.572535 7.242324 7.504458 8.221887 8.129695 0.000000 6.418029 7.306686 4.629110 1.379472 1.384543 1.385616 3.271325 5.538353 2.478703 5.485847 5.513119 5.397147 6.096794 5.943724 6.522292 6.613913 2.487567 0.000000 1.484892 1.486929 6.589521 7.857546 8.481005 6.061881 6.804228 6.100662 7.098303 4.654944 7.926752 3.669640 4.641353 2.305461 2.303169 3.671722 9.314193 7.405357 0.000000 7.681575 8.168065 6.846110 3.588000 1.358359 2.782617 5.454087 7.563548 4.808043 7.274636 7.792422 7.170377 7.569917 7.378036 7.681896 7.786296 4.160255 2.329464 8.360575 0.000000 5.329373 5.837712 5.663124 3.578546 2.784145 1.357538 4.543303 6.147083 4.109158 5.491352 6.899612 5.149682 5.774697 5.122607 5.441055 5.771132 4.817620 2.330527 5.960369 2.401898 0.000000 6.687553 7.026515 6.806303 4.124873 2.439397 2.438136 5.542377 7.342150 5.027157 6.777085 7.947720 6.537875 6.963778 6.504198 6.713389 6.948724 5.060420 2.745514 7.210875 1.415244 1.415372 0.000000 6.675642 7.419752 2.161305 2.688689 4.537165 3.889183 1.119810 2.971336 2.196157 3.812074 2.650901 4.487858 4.547872 5.619821 6.147099 5.716553 3.155449 3.547517 7.781362 5.585628 5.088553 5.884451 0.000000 5.026421 5.695200 2.112488 2.805252 4.294502 2.752262 1.103410 2.540998 2.153002 2.609828 3.389409 3.066424 3.313015 3.994175 4.493963 4.238736 3.938448 3.080103 6.057632 5.026991 3.830992 4.898790 1.794904 0.000000 5.915565 6.224763 2.171705 5.215935 6.904798 5.486374 2.753674 1.119848 4.259910 2.166509 2.860834 3.456081 2.627048 4.569412 4.806754 4.047868 5.961289 5.771069 6.807489 7.670927 6.458930 7.533712 2.840913 2.754720 0.000000 5.395385 6.153486 2.091987 5.857912 7.810091 6.111454 3.398271 1.109270 4.574378 2.160642 2.532940 2.963540 3.136294 4.205579 4.780151 4.388828 6.678369 6.526838 6.427032 8.612910 7.148845 8.382299 3.856382 3.609159 1.782791 0.000000 4.929906 6.448302 2.796992 2.117015 3.984290 2.435324 2.164574 3.940821 1.101416 4.016219 3.695603 3.598881 5.122203 4.476054 5.497978 5.805191 3.376019 2.641599 6.248702 4.850036 3.714091 4.807086 3.087324 2.407737 4.614037 4.671894 0.000000 6.510190 8.002227 2.724758 2.092604 4.435514 3.772779 2.200082 4.180224 1.105627 4.851208 2.869836 4.777137 6.021115 5.907340 6.904607 6.987156 2.569274 3.327356 7.871698 5.615794 5.119606 5.968244 2.623507 3.079657 4.681178 4.764062 1.792956 0.000000 7.481331 8.440667 2.176429 4.757811 6.927714 6.099273 2.826952 2.800376 3.751683 4.278267 1.119815 5.024142 5.228086 6.387253 7.058020 6.598479 4.942851 5.863605 8.685832 8.050298 7.368139 8.311674 2.553834 3.714503 2.757575 2.918391 4.463928 3.484809 0.000000 7.034980 8.445057 2.128693 4.034219 6.392335 5.532090 2.701426 3.411568 2.852330 4.611079 1.103689 4.853090 5.842514 6.211752 7.173737 7.053746 4.263125 5.261103 8.399728 7.569947 6.876112 7.848779 2.877048 3.755389 3.863942 3.556061 3.429841 2.190386 1.795252 0.000000 6.689861 7.963833 2.122330 5.420179 7.708515 6.439997 3.416557 2.680681 4.083189 3.994386 1.104866 4.376324 5.194838 5.756064 6.643796 6.446539 5.872057 6.472854 7.970916 8.766124 7.701807 8.831188 3.709825 4.216930 3.224388 2.280388 4.405035 3.720939 1.800970 1.782392 0.000000 2.858042 4.512396 2.673032 4.960665 6.627834 4.421089 3.353785 2.752343 3.686760 2.188822 3.826510 1.092825 3.452792 2.186261 3.458665 3.980414 6.205066 5.255130 4.230948 7.200380 5.293261 6.680566 4.416369 3.213095 3.810682 3.027803 3.044431 4.136626 4.745735 4.224135 3.870187 0.000000 5.278245 4.684887 4.027366 6.412979 7.523127 5.811231 4.271876 2.745464 5.667731 2.173016 5.092288 3.451904 1.096131 3.872133 3.394078 2.175226 7.415607 6.482574 5.677939 7.910358 6.350901 7.423627 4.528192 3.629700 2.358764 3.303822 5.728268 6.393446 5.111137 6.038539 5.355053 4.350724 0.000000 4.498375 2.846039 5.876541 7.655620 8.266033 6.277182 5.967079 4.756175 7.044437 3.478256 7.167886 3.980776 2.204970 3.447182 2.175946 1.092915 8.888790 7.314666 4.218879 8.263231 6.331068 7.386086 6.461495 5.051769 4.738660 5.257505 6.770568 7.935142 7.406717 8.002577 7.378996 5.073166 2.528045 0.000000 8.472867 9.459817 4.341905 2.127791 3.608369 4.360252 3.211854 5.500051 2.781652 6.274924 4.340834 6.640174 7.054258 7.683675 8.336794 8.080660 1.107272 3.232830 9.649938 4.936023 5.498266 5.804848 2.630461 3.871493 5.449818 6.280490 3.816810 2.715587 4.228597 3.859771 5.414748 6.327699 7.082697 8.809152 0.000000 8.737479 9.689531 5.574928 2.097921 2.277110 3.923709 4.248267 6.704633 3.438119 7.160296 5.863721 7.324127 7.843812 8.140760 8.754825 8.640961 1.099391 2.547771 9.825922 3.579035 4.773828 4.702427 3.923585 4.581404 6.726266 7.593910 4.175078 3.629078 5.905221 5.346353 6.924205 7.042213 7.982174 9.319316 1.802033 0.000000 8.491857 9.823171 5.002727 2.129756 3.514807 4.357390 4.002070 6.363841 2.858392 6.993791 5.006632 7.001715 7.951257 7.972948 8.829859 8.848237 1.107666 3.196852 9.754857 4.840178 5.467485 5.734933 3.874474 4.666669 6.592393 7.070924 3.584098 2.513326 5.226770 4.229149 5.958786 6.474747 8.193236 9.675829 1.796979 1.797811 0.000000 2.122531 2.123150 7.154355 8.762839 9.519623 7.080876 7.552687 6.572137 7.893753 5.173133 8.406025 4.198010 5.161515 2.924839 2.921612 4.200522 10.203607 8.401104 1.107270 9.443609 7.044444 8.309282 8.539296 6.877158 7.311878 6.726962 7.041225 8.588573 9.186579 8.919520 8.311358 4.703907 6.171463 4.688926 10.499840 10.774202 10.600214 0.000000 2.117773 2.118389 7.260302 8.031548 8.390944 6.050408 7.303286 6.911083 7.427007 5.477140 8.627814 4.452601 5.463012 3.129403 3.127436 4.454597 9.501144 7.426052 1.100718 8.122155 5.739150 6.884364 8.283639 6.519997 7.606613 7.328201 6.521777 8.238019 9.403914 9.009382 8.752679 4.922799 6.484961 4.912424 9.944024 9.922937 9.929428 1.841330 0.000000 8.734077 9.134831 7.845313 4.449584 2.082642 3.878550 6.420822 8.570919 5.768747 8.318806 8.725713 8.256788 8.558476 8.446461 8.694855 8.758866 4.751631 3.309843 9.357222 1.096601 3.416319 2.193884 6.441334 6.029983 8.613487 9.629342 5.879845 6.504728 8.916565 8.466122 9.729218 8.294052 8.839009 9.170209 5.507435 3.966388 5.390918 10.449341 9.066438 0.000000 4.553130 4.919664 5.887486 4.434119 3.879905 2.080801 4.967687 6.179276 4.684927 5.278393 7.231579 4.792967 5.454014 4.489824 4.713593 5.207406 5.768170 3.310071 5.016823 3.417103 1.096505 2.195482 5.642259 4.136898 6.563450 7.127954 4.111034 5.711461 7.770282 7.310920 7.925160 5.052408 6.143222 5.735820 6.399733 5.816496 6.385842 6.114616 4.717217 4.359671 0.000000 7.093832 7.208817 7.772933 5.216822 3.427043 3.425816 6.547428 8.205953 6.088615 7.511126 8.966091 7.235386 7.562213 7.019403 7.089925 7.367537 6.125460 3.837472 7.420259 2.197952 2.197926 1.091958 6.897969 5.827454 8.382870 9.244220 5.806515 7.040956 9.331390 8.904313 9.825253 7.455847 8.031378 7.691605 6.865135 5.702193 6.789428 8.522247 6.964625 2.561144 2.563416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20N4O2</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="O"
                                 id="a1"
                                 x3="3.210712"
                                 y3="-1.180398"
                                 z3="-1.740531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.21507"
                                 y3="-2.028117"
                                 z3="0.26498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.073673"
                                 y3="2.7626"
                                 z3="-0.2236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.139075"
                                 y3="0.499269"
                                 z3="-0.414289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.095232"
                                 y3="-1.533885"
                                 z3="0.341224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.716326"
                                 y3="-1.371569"
                                 z3="-0.254508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.112278"
                                 y3="1.823613"
                                 z3="0.260929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.137004"
                                 y3="2.79148"
                                 z3="0.634198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.98919"
                                 y3="1.289476"
                                 z3="-0.900022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.935086"
                                 y3="1.491584"
                                 z3="0.594871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5951"
                                 y3="4.118302"
                                 z3="-0.490163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.122901"
                                 y3="0.821156"
                                 z3="-0.65017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.525893"
                                 y3="0.979818"
                                 z3="1.775664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.91261"
                                 y3="-0.32637"
                                 z3="-0.64319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.506891"
                                 y3="-0.825941"
                                 z3="0.536728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.328011"
                                 y3="-0.196345"
                                 z3="1.769033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.426724"
                                 y3="1.18685"
                                 z3="-0.24164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.984303"
                                 y3="-0.834824"
                                 z3="-0.099357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.219395"
                                 y3="-2.136641"
                                 z3="-1.217977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.903643"
                                 y3="-2.84759"
                                 z3="0.628647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.58059"
                                 y3="-2.690036"
                                 z3="0.038972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.652801"
                                 y3="-3.495354"
                                 z3="0.491856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.76461"
                                 y3="2.29589"
                                 z3="1.038999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.615468"
                                 y3="0.953668"
                                 z3="0.723413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.896596"
                                 y3="3.03918"
                                 z3="1.699519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.772491"
                                 y3="3.619818"
                                 z3="0.259376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.358493"
                                 y3="0.660596"
                                 z3="-1.547979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.393496"
                                 y3="2.123935"
                                 z3="-1.502206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.955928"
                                 y3="4.641044"
                                 z3="0.432078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.438281"
                                 y3="4.071888"
                                 z3="-1.200811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.195421"
                                 y3="4.738748"
                                 z3="-0.949349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.637999"
                                 y3="1.198703"
                                 z3="-1.553827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.3621"
                                 y3="1.501831"
                                 z3="2.725494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.776044"
                                 y3="-0.593401"
                                 z3="2.683406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.310934"
                                 y3="2.067171"
                                 z3="0.419933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.143172"
                                 y3="0.483225"
                                 z3="0.205881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.81947"
                                 y3="1.53162"
                                 z3="-1.218271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.219607"
                                 y3="-1.85039"
                                 z3="-1.597031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.927582"
                                 y3="-3.158956"
                                 z3="-1.503105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.789234"
                                 y3="-3.39084"
                                 z3="0.979563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.572751"
                                 y3="-3.102181"
                                 z3="-0.090335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.5211"
                                 y3="-4.553397"
                                 z3="0.727596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.1967999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,22,13,16,20,21,7,9,12,8,19,10,15,14,18,5,6,3,4,2,1/E:(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCC3CC3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s8;s3;s10;s10;s1s12;s2s14;s13s15;s4;s4s5s6;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3433492 0.1825449 0.1336800</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= 14878 NPrTT= 75988 LenC2= 12928 LenP2D= 40465.</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= 260 RedAO= T EigKep= 5.45D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42.</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">-989.520099080823</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.581937835327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061838754504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.763894809955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181956974629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.778971921591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015077111636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.807199856829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028227935238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808729550830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001529694001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808780134702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050583872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808805864905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025730202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808968261961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162397057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808967786570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000475392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808968824426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001037856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808968928291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808968997235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808968998219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808968998310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.808968998314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-989.808968998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.851062661882e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.817001588302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.087035725699e+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=584754061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224986 IEndB=      224986 NGot=   939524096 MDV=   363659696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363659696 LenY=   363591655</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=  33930 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523412 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=584541462.</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= 33930 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.43D+02 9.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.43D+02 3.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.92D-01 9.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 3.18D-04 1.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.80D-08 2.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 4.44D-12 1.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.23D-15 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 600 with 129 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 204.01 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">202.405 -31.746 251.551 -3.482 -2.922 158.071</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">338.723 -82.604 465.580 -8.648 -12.938 320.187</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">PT4193.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T19:29:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.80537 -18.80426 -14.02582 -13.99348 -13.99206 -13.99181 -10.01287 -9.99222 -9.96326 -9.96281 -9.94328 -9.94205 -9.92459 -9.92195 -9.91788 -9.91343 -9.91202 -9.91152 -9.91078 -9.90422 -9.90364 -9.90326 -1.02222 -0.93824 -0.91530 -0.84936 -0.83686 -0.80687 -0.78154 -0.70934 -0.70214 -0.68225 -0.67659 -0.64059 -0.63471 -0.61164 -0.59792 -0.58134 -0.55955 -0.55156 -0.53739 -0.51588 -0.47384 -0.46448 -0.46360 -0.45945 -0.45661 -0.44258 -0.43009 -0.42475 -0.42175 -0.40155 -0.39748 -0.39194 -0.38686 -0.38063 -0.37495 -0.36453 -0.36177 -0.35715 -0.35421 -0.34877 -0.34271 -0.33706 -0.32972 -0.32414 -0.31978 -0.31621 -0.30160 -0.30080 -0.29255 -0.27306 -0.27010 -0.26463 -0.24632 -0.21486 -0.18772 -0.18110 -0.17867 -0.16419</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.06431 -0.03478 -0.03201 -0.02500 0.03235 0.05699 0.07283 0.07524 0.08179 0.08534 0.09609 0.09862 0.10213 0.10474 0.10898 0.11620 0.12511 0.12879 0.13030 0.13470 0.13686 0.13747 0.14195 0.15323 0.15757 0.15901 0.16958 0.17443 0.18067 0.18228 0.18303 0.18748 0.18925 0.19754 0.20735 0.20839 0.21782 0.22136 0.22866 0.23233 0.24428 0.24765 0.25106 0.25204 0.25390 0.25641 0.26411 0.27796 0.27885 0.28760 0.29312 0.29389 0.30490 0.31129 0.31560 0.31862 0.32152 0.33580 0.33611 0.34338 0.34914 0.35125 0.35884 0.36397 0.36579 0.37569 0.37760 0.38328 0.38422 0.39885 0.40193 0.40574 0.41228 0.41301 0.42017 0.42431 0.42882 0.43757 0.44017 0.45284 0.45645 0.46575 0.47774 0.48564 0.48909 0.50163 0.50507 0.52314 0.54869 0.55447 0.57555 0.58946 0.59631 0.61327 0.62047 0.62353 0.64132 0.64673 0.65662 0.68518 0.69703 0.71998 0.73396 0.73930 0.75564 0.76367 0.76532 0.77735 0.81010 0.81192 0.81331 0.82505 0.83090 0.84500 0.84703 0.86771 0.88093 0.89321 0.89958 0.92080 0.93615 0.94854 0.95980 0.96938 0.97788 0.99805 1.00950 1.03506 1.04392 1.05282 1.06722 1.07656 1.08140 1.09722 1.10539 1.12009 1.12670 1.14202 1.15461 1.16977 1.17389 1.18847 1.20794 1.21588 1.21860 1.25431 1.29232 1.33232 1.36258 1.38276 1.39900 1.45185 1.46092 1.49000 1.51910 1.57482 1.74519 1.76084 22.30002 22.36360 22.44043 22.46146 22.52356 22.52654 22.53616 22.56532 22.57398 22.58271 22.61895 22.65413 22.66942 22.67690 22.71795 22.78480 31.49063 31.53418 31.54571 31.56180 41.53407 41.54913</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.267547 -0.266252 -0.105134 -0.110130 -0.097753 -0.067460 -0.359076 -0.512270 -0.383852 0.510450 -0.625343 -0.467543 -0.452527 0.209912 0.158657 -0.329103 -0.644613 0.107167 -0.205781 -0.284983 -0.279972 -0.197809 0.184640 0.275466 0.201071 0.220124 0.266953 0.205344 0.190709 0.219742 0.227371 0.281441 0.235676 0.247481 0.218742 0.290427 0.224100 0.228708 0.237765 0.239844 0.243679 0.231679</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.267547 -0.266252 -0.105134 -0.110130 -0.097753 -0.067460 0.101030 -0.091075 0.088445 0.510450 0.012479 -0.186102 -0.216852 0.209912 0.158657 -0.081622 0.088656 0.107167 0.260693 -0.045139 -0.036293 0.033870</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32860793e-02 4.58574066e-01 1.70940636e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.02404845e+02 -3.17455443e+01 2.51551339e+02 -3.48242868e+00 -2.92158517e+00 1.58071245e+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">-6.2397 0.0005 0.0007 0.0008 1.3578 7.7338 8.5707 15.2374 24.0211</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">7.6136 14.9557 23.9971 41.9785 58.4856 78.3454 90.0376 113.2002 119.3803 126.5418 140.8815 180.8377 196.8058 206.7291 226.4279 255.9320 279.0697 296.3847 323.6062 341.3012 366.1893 393.6540 407.8211 411.7427 421.9200 468.3699 515.5291 521.8340 532.7198 573.4324 598.4875 607.2180 627.5088 675.7949 716.9207 752.0147 754.4716 774.7678 778.2384 781.2419 794.4068 808.1241 835.6462 848.8277 896.7169 917.4721 930.2573 934.4744 954.2947 964.3664 972.9530 979.2933 982.7607 1020.5050 1038.9259 1053.1002 1054.6520 1057.0389 1072.8168 1075.2610 1106.3997 1115.9618 1122.7813 1127.9488 1132.1116 1168.1840 1172.3924 1192.7801 1210.3444 1239.8151 1245.8267 1249.2513 1271.2432 1279.5432 1298.9514 1308.9608 1332.6444 1348.6271 1363.1739 1378.6777 1379.4602 1405.1505 1405.5118 1410.3932 1431.7513 1439.5763 1443.5373 1464.1364 1467.4452 1468.3915 1474.9633 1476.5107 1483.2034 1485.2658 1490.0776 1506.2228 1533.0716 1573.4946 1612.2725 1630.6367 2848.7497 2853.3999 2867.0382 2961.7598 2983.9073 2990.7733 3011.3800 3023.6629 3032.7816 3058.7217 3080.1223 3095.0628 3105.7325 3122.3838 3125.1563 3127.3043 3132.6783 3176.0610 3179.1152 3187.0083</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.1796 5.6892 5.0417 4.7992 4.8795 3.0644 2.5037 2.6042 2.5553 1.3521 4.3805 3.9392 3.3073 1.1693 5.5148 3.0554 3.1775 3.8685 3.9524 2.9029 2.7331 3.2075 3.8731 3.8346 3.0669 3.5427 3.8554 3.0544 5.0465 4.8368 4.8212 5.1657 7.7638 8.9916 4.8004 5.1355 5.3710 1.5929 3.8108 1.5621 2.6307 1.4483 7.5493 4.1295 1.4238 3.3930 1.3559 8.0898 1.3738 1.4502 4.1296 2.7319 2.3607 2.2829 1.6787 2.8431 3.4229 2.6261 1.5026 1.7000 1.3924 1.6917 1.3004 1.1651 1.3957 1.8520 1.6953 2.4712 2.0027 1.4522 3.8412 3.7428 1.5039 2.1529 1.5606 1.4516 1.2856 1.6573 1.2716 1.6464 1.3998 1.9097 2.6125 1.2418 1.1832 4.2419 1.1915 1.1596 1.2168 1.2049 1.0948 1.3967 1.0977 1.3209 1.0539 5.5776 2.9440 5.0396 7.9870 8.2625 1.0675 1.0655 1.0654 1.0368 1.0864 1.0621 1.0638 1.0720 1.1013 1.0870 1.1001 1.1016 1.1087 1.0964 1.0910 1.0919 1.0897 1.0932 1.0950 1.0982</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0104 0.0129 0.1265 0.3535 0.5402 1.6541 13.0133 3.9897 1.0836 0.6657 5.6130 0.5868 2.0004 0.2325 0.1382 1.6135 1.5134 2.6948 1.2506 4.9901 6.3792 14.5669 0.9463 0.9911 11.1897 3.3037 12.2885 0.9773 3.1928 11.1592 0.7348 1.9826 2.4189 0.5741 1.1323 5.2777 5.7076 3.4861 21.9032 21.8462 49.2941 46.3780 24.2471 16.6892 22.8719 6.3770 3.1631 4.1325 0.1336 0.3401 111.3253 57.0663 52.5508 42.1333 27.4388 7.4553 18.1447 4.2189 6.8037 0.3333 10.1808 17.6702 0.0626 3.4444 4.2700 35.8444 9.2387 7.1501 17.7171 11.4501 117.8716 65.1299 10.7713 0.1842 20.8904 20.6525 4.1011 25.3803 2.3520 94.1325 3.8779 1.0865 13.5442 41.3338 14.4134 38.4271 52.2048 33.0384 11.2974 75.3744 21.0186 25.2783 6.8591 25.5610 16.1299 82.5669 66.4029 516.5670 4.1731 0.2673 47.7033 54.6218 234.5928 87.7257 29.7659 138.0458 36.7788 56.9597 39.1285 8.4209 38.8477 14.2240 30.9345 1.0911 27.8497 21.2172 10.6151 2.8006 5.2217 15.9044</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             units="nonsi:hartree">-989.522880</scalar>
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               </property>
               <property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-4.044301"
                        y3="2.233301"
                        z3="-0.019372"/>
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                        id="a3"
                        x3="-0.060473"
                        y3="-2.832554"
                        z3="-0.241225"/>
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                        x3="3.15442"
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                        z3="-0.221844"/>
                  <atom elementType="N"
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                        z3="0.602035"/>
                  <atom elementType="N"
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                        y3="1.18315"
                        z3="-0.149563"/>
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                        y3="-1.964298"
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                        y3="-1.490741"
                        z3="-0.784961"/>
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                        z3="1.588764"/>
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                        z3="-0.845745"/>
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                        x3="-3.437015"
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                        z3="0.294224"/>
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                        x3="-3.381975"
                        y3="0.347949"
                        z3="1.533435"/>
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                        y3="-1.549897"
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                        y3="2.507993"
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                        y3="-0.821888"
                        z3="-1.47084"/>
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                        z3="-1.362122"/>
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                        x3="0.649889"
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                        z3="0.464574"/>
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                        id="a30"
                        x3="1.275568"
                        y3="-4.230613"
                        z3="-1.131033"/>
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                        id="a31"
                        x3="-0.411845"
                        y3="-4.787085"
                        z3="-0.989979"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.573048"
                        y3="-1.159468"
                        z3="-1.675798"/>
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                        id="a33"
                        x3="-2.596173"
                        y3="-1.409849"
                        z3="2.545496"/>
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                        id="a34"
                        x3="-3.86193"
                        y3="0.774765"
                        z3="2.417706"/>
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                        id="a35"
                        x3="4.161978"
                        y3="-2.419961"
                        z3="0.682254"/>
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                        id="a36"
                        x3="5.109909"
                        y3="-0.895084"
                        z3="0.528958"/>
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                        id="a37"
                        x3="4.811843"
                        y3="-1.920922"
                        z3="-0.917049"/>
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                        id="a38"
                        x3="-4.933507"
                        y3="2.121094"
                        z3="-1.944077"/>
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                        id="a39"
                        x3="-3.566402"
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                        z3="-1.760756"/>
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                        id="a40"
                        x3="4.963922"
                        y3="2.994649"
                        z3="1.291125"/>
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                        id="a41"
                        x3="0.817287"
                        y3="2.986153"
                        z3="-0.05501"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.799591"
                        y3="4.305287"
                        z3="0.894442"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.1967999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20N4O2/c1-19(8-9-20(2)16-17-6-3-7-18-16)11-13-4-5-14-15(10-13)22-12-21-14/h3-7,10H,8-9,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,22,13,16,20,21,7,9,12,8,19,10,15,14,18,5,6,3,4,2,1/E:(6,7)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCC3CC3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s8;s3;s10;s10;s1s12;s2s14;s13s15;s4;s4s5s6;s1s2;s5;s6;s20s21;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
