<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080913</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.8203"
                        y3="2.3873"
                        z3="-0.0494"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3047"
                        y3="4.7089"
                        z3="-0.1938"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4376"
                        y3="-1.1337"
                        z3="2.1041"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.3622"
                        y3="-2.0877"
                        z3="2.3890"/>
                  <atom elementType="N" id="a5" x3="5.0381" y3="0.2156" z3="0.1346"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4182"
                        y3="-0.1527"
                        z3="-0.5217"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9313"
                        y3="-0.0722"
                        z3="-0.3623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1982"
                        y3="1.1089"
                        z3="-0.4401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5793"
                        y3="1.2278"
                        z3="-0.1184"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0454"
                        y3="-1.4574"
                        z3="-0.7630"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5370"
                        y3="2.3148"
                        z3="-0.2082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7986"
                        y3="-1.2580"
                        z3="-0.4241"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7667"
                        y3="0.1247"
                        z3="-0.0204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9074"
                        y3="1.3294"
                        z3="0.0429"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1269"
                        y3="-1.1858"
                        z3="-0.2671"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.5947"
                        y3="1.1400"
                        z3="-0.5892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.4823"
                        y3="-2.2514"
                        z3="0.2906"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.2367"
                        y3="3.5227"
                        z3="-0.1255"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.1933"
                        y3="-1.8803"
                        z3="-2.0791"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.2991"
                        y3="2.3446"
                        z3="-0.5074"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6199"
                        y3="3.5363"
                        z3="-0.2755"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.0752"
                        y3="-3.4856"
                        z3="0.0248"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.7863"
                        y3="-3.1145"
                        z3="-2.3449"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.2272"
                        y3="-3.9172"
                        z3="-1.2927"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.6987"
                        y3="1.5228"
                        z3="0.3832"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.9155"
                        y3="-0.9817"
                        z3="0.0738"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.3442"
                        y3="-1.8365"
                        z3="1.6819"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.4204"
                        y3="-0.6689"
                        z3="3.4581"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.3729"
                        y3="-2.2396"
                        z3="-0.6018"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.3335"
                        y3="2.3102"
                        z3="0.2201"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.7036"
                        y3="-2.1008"
                        z3="-0.3248"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.1641"
                        y3="0.2320"
                        z3="-0.7711"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.7015"
                        y3="4.4514"
                        z3="0.0564"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.8560"
                        y3="-1.2666"
                        z3="-2.9108"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.3794"
                        y3="2.3353"
                        z3="-0.6264"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4234"
                        y3="-4.1204"
                        z3="0.8358"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.9049"
                        y3="-3.4505"
                        z3="-3.3708"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.6890"
                        y3="-4.8782"
                        z3="-1.4997"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.7779"
                        y3="1.3814"
                        z3="0.4868"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.3143"
                        y3="1.9443"
                        z3="1.3164"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.5168"
                        y3="2.1817"
                        z3="-0.4707"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.9574"
                        y3="-0.6890"
                        z3="0.2301"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.8289"
                        y3="-1.4364"
                        z3="-0.9172"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.6277"
                        y3="-1.6747"
                        z3="0.8697"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.2522"
                        y3="4.5300"
                        z3="-0.3211"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.5825"
                        y3="0.0181"
                        z3="3.6091"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.3556"
                        y3="-1.5161"
                        z3="4.1471"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.3541"
                        y3="-0.1323"
                        z3="3.6453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <formula concise="C 23 H 20 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25039999999973</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H20NO4/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3/h4-13,25H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,28,23,24,19,22,15,20,12,16,14,18,13,21,10,17,7,8,9,11,6,27,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:48OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s1s8;s7;s5;s9s13;s12s13;s8;s10;s11;s10;s16;s2s18s20;s17;s19;s22s23;s5;s5;s3s4s17;s3;s12;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;s2;s28;s28;s28;/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-9960.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=000080913.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080913</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 25 25 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">9 11 21 45 27 28 27 13 25 26 7 8 10 9 12 11 16 14 17 19 18 15 29 14 15 30 31 20 32 22 27 21 33 23 34 21 35 24 36 24 37 38 39 40 41 42 43 44 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3875 1.3685 1.3604 0.9726 1.3666 1.4317 1.2359 1.284 1.4856 1.4856 1.3613 1.4855 1.4676 1.4729 1.4704 1.3947 1.4048 1.3417 1.3897 1.3903 1.3984 1.3395 1.0846 1.4811 1.4791 1.0839 1.0831 1.3978 1.0871 1.3948 1.4584 1.3914 1.0872 1.3948 1.0873 1.3911 1.0869 1.3947 1.0872 1.3949 1.086 1.0861 1.0933 1.0937 1.0938 1.0935 1.0938 1.0939 1.094 1.0939 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 21 27 13 13 25 7 7 8 6 6 9 6 6 11 1 1 7 6 6 17 1 1 8 7 7 15 5 5 14 9 9 13 12 12 13 8 8 20 10 10 22 11 11 21 10 10 23 16 16 21 2 2 18 17 17 24 19 19 24 22 22 23 5 5 5 39 39 40 5 5 5 42 42 43 3 3 4 3 3 3 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 45 28 25 26 26 8 10 10 9 12 12 11 16 16 7 14 14 17 19 19 8 18 18 15 29 29 14 15 15 13 30 30 13 31 31 20 32 32 22 27 27 21 33 33 23 34 34 21 35 35 18 20 20 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 42 43 44 43 44 44 4 17 17 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">119.5049 108.9042 116.7129 121.5196 121.5197 116.9608 117.6381 119.7025 122.6594 120.5132 122.1489 117.3379 119.6382 122.3408 118.021 120.3405 118.1774 121.4821 121.1724 118.1339 120.6936 122.3651 116.3373 121.2975 122.4462 120.347 117.2069 120.7786 120.7421 118.4793 120.5011 118.5083 120.9906 119.7532 118.4387 121.8081 120.9186 121.3298 117.7516 119.6507 122.0689 118.2804 119.9666 120.0951 119.9383 119.6552 121.2951 119.0497 120.1287 119.1498 120.7215 120.1578 120.1746 119.6675 120.0115 120.7081 119.2804 119.9872 120.0132 119.9997 120.0018 120.0125 119.9857 109.9365 109.0015 108.9943 108.4151 108.4231 112.0545 109.9479 108.9873 108.9909 108.4352 108.4381 112.0266 124.2968 111.4235 124.2796 110.0972 110.179 108.1249 110.7342 108.8034 108.84</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">11 11 9 9 45 45 28 28 27 27 27 25 25 26 26 13 13 13 26 26 26 13 13 13 25 25 25 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 16 16 6 6 11 11 1 1 7 7 6 6 19 19 6 6 17 17 1 1 8 8 7 7 29 29 5 5 15 15 5 5 14 14 8 8 32 32 10 10 27 27 10 10 22 22 11 11 33 33 10 10 34 34 16 16 35 35 17 17 36 36 19 19 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">9 9 11 11 21 21 27 27 28 28 28 13 13 13 13 25 25 25 25 25 25 26 26 26 26 26 26 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 27 27 27 27 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">7 14 8 18 18 20 4 17 46 47 48 14 15 14 15 39 40 41 39 40 41 42 43 44 42 43 44 9 12 9 12 11 16 11 16 17 19 17 19 1 14 1 14 15 29 15 29 1 18 1 18 20 32 20 32 13 30 13 30 22 27 22 27 23 34 23 34 21 33 21 33 13 31 13 31 9 30 9 30 12 31 12 31 21 35 21 35 24 36 24 36 3 4 3 4 2 20 2 20 24 37 24 37 2 18 2 18 23 38 23 38 22 38 22 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">0.0752 -179.91 -0.0295 179.9633 -179.9614 -0.0584 -0.0043 -179.9439 61.3929 -61.0264 -179.8624 0.0367 -179.9999 -179.977 -0.0135 179.9349 61.2295 -61.3542 -0.052 -118.7574 118.6589 -179.9876 61.2843 -61.2539 -0.0007 -118.7288 118.7331 -0.0071 179.9949 -179.9587 0.0432 0.052 -179.9687 -179.9979 -0.0186 90.0149 -90.0493 -89.9343 90.0016 -0.0567 179.928 179.9414 -0.0738 -179.9482 0.0308 0.0537 -179.9673 -0.035 179.9726 179.9849 -0.0076 -179.9745 0.0545 0.0051 -179.9659 179.9771 -0.0044 -0.0079 -179.9894 179.9441 0.0374 0.0099 -179.8968 -179.9418 -0.0011 -0.0057 179.9351 -179.9874 -0.02 0.0055 179.9728 0.0468 179.985 -179.9328 0.0053 -179.927 0.054 0.1087 -179.9102 179.9078 -0.0282 -0.128 179.9361 -0.0006 -179.9556 179.9714 0.0163 -0.0055 -179.9824 179.9047 -0.0722 89.8541 -90.0854 -90.0538 90.0066 179.9027 -0.0007 -0.0647 -179.9681 -0.003 179.9891 -179.9451 0.047 -179.9051 -0.0017 0.0492 179.9527 -0.003 -179.9921 179.9742 -0.0149 0.0073 179.9963 -179.9848 0.0043</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">260</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 112276 LenC2= 18405 LenP2D= 56891.</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= 320 RedAO= T EigKep= 2.71D-04 NBF= 320</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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 21 out of a maximum of 260</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="138">0.00270 0.00554 0.00582 0.00824 0.01143 0.01216 0.01252 0.01352 0.01445 0.01670 0.01701 0.01807 0.01849 0.01883 0.01936 0.01991 0.02008 0.02036 0.02071 0.02087 0.02138 0.02152 0.02152 0.02159 0.02161 0.02166 0.02167 0.02180 0.02187 0.02193 0.02210 0.02216 0.02226 0.02269 0.02294 0.02548 0.03148 0.03783 0.05636 0.07049 0.07095 0.07320 0.07350 0.10206 0.10795 0.13646 0.15116 0.15916 0.15961 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16009 0.16016 0.16034 0.16071 0.16091 0.16157 0.16268 0.16487 0.20227 0.21997 0.22246 0.22445 0.22677 0.22798 0.23135 0.23931 0.24480 0.24611 0.24738 0.24816 0.24931 0.25007 0.25065 0.25139 0.25308 0.25515 0.26085 0.26256 0.30532 0.31663 0.32718 0.33119 0.33340 0.34117 0.34342 0.34360 0.34377 0.34380 0.34383 0.34401 0.34424 0.34443 0.34492 0.34845 0.35122 0.35146 0.35162 0.35185 0.35240 0.35272 0.35322 0.35433 0.35480 0.35619 0.36396 0.37242 0.38021 0.39520 0.39612 0.41502 0.41988 0.42888 0.43964 0.45134 0.45490 0.46254 0.46397 0.46490 0.46826 0.46970 0.48628 0.49773 0.50109 0.51046 0.52788 0.52850 0.53171 0.53773 0.57428 0.67147 0.88348</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02495233D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00175524 0.00000109 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000048 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="250">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000102 0.000013 0.007143 0.001755</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.123451e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 25 25 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">9 11 21 45 27 28 27 13 25 26 7 8 10 9 12 11 16 14 17 19 18 15 29 14 15 30 31 20 32 22 27 21 33 23 34 21 35 24 36 24 37 38 39 40 41 42 43 44 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3982 1.3978 1.3829 0.9905 1.3831 1.4882 1.2609 1.3749 1.4789 1.4803 1.4198 1.4378 1.501 1.4434 1.4394 1.437 1.4316 1.3917 1.4274 1.4169 1.3986 1.3844 1.0941 1.4326 1.4529 1.0909 1.092 1.3942 1.0937 1.4182 1.494 1.411 1.0917 1.4136 1.0952 1.432 1.0961 1.4097 1.0932 1.4137 1.0948 1.0944 1.0989 1.106 1.106 1.099 1.1054 1.1056 1.1022 1.1022 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 21 27 13 13 25 7 7 8 6 6 9 6 6 11 1 1 7 6 6 17 1 1 8 7 7 15 5 5 14 9 9 13 12 12 13 8 8 20 10 10 22 11 11 21 10 10 23 16 16 21 2 2 18 17 17 24 19 19 24 22 22 23 5 5 5 39 39 40 5 5 5 42 42 43 3 3 4 3 3 3 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 45 28 25 26 26 8 10 10 9 12 12 11 16 16 7 14 14 17 19 19 8 18 18 15 29 29 14 15 15 13 30 30 13 31 31 20 32 32 22 27 27 21 33 33 23 34 34 21 35 35 18 20 20 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 42 43 44 43 44 44 4 17 17 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">120.1007 112.9488 116.2672 120.1774 120.9356 118.8868 118.8737 120.6408 120.216 120.0454 123.987 115.9486 119.4868 123.5684 116.9388 120.4788 116.0624 123.4586 122.5629 118.4311 119.0026 120.9253 116.1455 122.9291 121.8155 118.4992 119.6853 121.1483 120.8146 118.0371 119.5825 118.2136 122.2036 121.1571 119.0426 119.7998 121.3093 118.8401 119.8505 119.9869 118.8438 121.1636 118.2119 121.2088 120.5792 120.6583 119.4609 119.8802 119.6684 120.2601 120.0715 116.2225 122.8356 120.9417 120.453 118.5984 120.9484 120.1494 119.6266 120.224 119.7494 120.0253 120.2252 109.4427 111.1285 111.1536 108.1479 108.1293 108.7423 109.1463 111.3124 111.3954 107.9562 107.9669 108.9454 123.2889 112.5564 124.1547 109.939 109.9946 104.5758 109.5853 111.3079 111.3405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">11 11 9 9 45 45 28 28 27 27 27 25 25 26 26 13 13 13 26 26 26 13 13 13 25 25 25 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 16 16 6 6 11 11 1 1 7 7 6 6 19 19 6 6 17 17 1 1 8 8 7 7 29 29 5 5 15 15 5 5 14 14 8 8 32 32 10 10 27 27 10 10 22 22 11 11 33 33 10 10 34 34 16 16 35 35 17 17 36 36 19 19 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">9 9 11 11 21 21 27 27 28 28 28 13 13 13 13 25 25 25 25 25 25 26 26 26 26 26 26 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 27 27 27 27 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">7 14 8 18 18 20 4 17 46 47 48 14 15 14 15 39 40 41 39 40 41 42 43 44 42 43 44 9 12 9 12 11 16 11 16 17 19 17 19 1 14 1 14 15 29 15 29 1 18 1 18 20 32 20 32 13 30 13 30 22 27 22 27 23 34 23 34 21 33 21 33 13 31 13 31 9 30 9 30 12 31 12 31 21 35 21 35 24 36 24 36 3 4 3 4 2 20 2 20 24 37 24 37 2 18 2 18 23 38 23 38 22 38 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-1.0508 179.1207 1.0201 -178.9084 -179.8405 0.3123 -0.072 179.8313 60.9134 -59.8474 -179.5003 0.2939 -179.6433 -179.8336 0.2291 179.9148 60.5399 -60.7177 0.0398 -119.3351 119.4073 179.3493 60.2879 -61.5251 -0.7766 -119.838 118.349 3.2418 -178.4056 177.2922 -4.3551 -3.2581 177.6655 -177.3345 3.589 97.9794 -82.6974 -88.0499 91.2733 -1.1159 178.6994 -179.5969 0.2185 -178.7154 1.251 -0.3012 179.6651 1.1542 -178.9223 -179.709 0.2145 178.9748 -1.1339 -0.1234 179.7679 179.7756 -0.0197 -0.0472 -179.8425 179.1841 -1.6807 -0.1355 178.9998 -179.1646 0.558 0.1832 179.9059 179.8696 -0.2314 -0.0573 179.8417 0.2175 179.971 -179.7484 0.0051 180.0084 -0.2047 -0.0526 179.7342 179.9076 0.1559 -0.0316 -179.7832 -0.1158 179.955 179.994 0.0648 -0.0346 179.8144 -179.1493 0.6997 178.6723 -1.4255 -2.2031 177.6992 179.9547 -0.1949 0.0551 179.9055 -0.0609 179.8791 -179.7824 0.1576 -179.877 0.2827 0.0522 -179.788 0.1587 -179.9654 -179.6867 0.1891 -0.1114 180.0129 179.9489</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.8203"
                                 y3="2.3873"
                                 z3="-0.0494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.3047"
                                 y3="4.7089"
                                 z3="-0.1938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.4376"
                                 y3="-1.1337"
                                 z3="2.1041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.3622"
                                 y3="-2.0877"
                                 z3="2.3890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="5.0381" y3="0.2156" z3="0.1346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4182"
                                 y3="-0.1527"
                                 z3="-0.5217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9313"
                                 y3="-0.0722"
                                 z3="-0.3623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1982"
                                 y3="1.1089"
                                 z3="-0.4401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5793"
                                 y3="1.2278"
                                 z3="-0.1184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.0454"
                                 y3="-1.4574"
                                 z3="-0.7630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5370"
                                 y3="2.3148"
                                 z3="-0.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7986"
                                 y3="-1.2580"
                                 z3="-0.4241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.7667"
                                 y3="0.1247"
                                 z3="-0.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9074"
                                 y3="1.3294"
                                 z3="0.0429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1269"
                                 y3="-1.1858"
                                 z3="-0.2671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.5947"
                                 y3="1.1400"
                                 z3="-0.5892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.4823"
                                 y3="-2.2514"
                                 z3="0.2906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.2367"
                                 y3="3.5227"
                                 z3="-0.1255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.1933"
                                 y3="-1.8803"
                                 z3="-2.0791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.2991"
                                 y3="2.3446"
                                 z3="-0.5074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.6199"
                                 y3="3.5363"
                                 z3="-0.2755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.0752"
                                 y3="-3.4856"
                                 z3="0.0248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.7863"
                                 y3="-3.1145"
                                 z3="-2.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.2272"
                                 y3="-3.9172"
                                 z3="-1.2927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.6987"
                                 y3="1.5228"
                                 z3="0.3832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.9155"
                                 y3="-0.9817"
                                 z3="0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.3442"
                                 y3="-1.8365"
                                 z3="1.6819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.4204"
                                 y3="-0.6689"
                                 z3="3.4581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.3729"
                                 y3="-2.2396"
                                 z3="-0.6018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.3335"
                                 y3="2.3102"
                                 z3="0.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.1641"
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.7015"
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                           </atom>
                           <atom elementType="H"
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                                 x3="-0.8560"
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                                 z3="-2.9108">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.3794"
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                                 z3="-0.6264">
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                                 id="a36"
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                                 id="a37"
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                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.6890"
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                           <atom elementType="H"
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                                 z3="0.4868">
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                           <atom elementType="H"
                                 id="a40"
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                                 y3="1.9443"
                                 z3="1.3164">
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                                 z3="-0.4707">
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                           <atom elementType="H"
                                 id="a42"
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                                 y3="-0.6890"
                                 z3="0.2301">
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                                 id="a43"
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                                 y3="-1.4364"
                                 z3="-0.9172">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.2522"
                                 y3="4.5300"
                                 z3="-0.3211">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.5825"
                                 y3="0.0181"
                                 z3="3.6091">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.3556"
                                 y3="-1.5161"
                                 z3="4.1471">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.3541"
                                 y3="-0.1323"
                                 z3="3.6453">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 20 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25039999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H20NO4/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3/h4-13,25H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,28,23,24,19,22,15,20,12,16,14,18,13,21,10,17,7,8,9,11,6,27,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:48OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s1s8;s7;s5;s9s13;s12s13;s8;s10;s11;s10;s16;s2s18s20;s17;s19;s22s23;s5;s5;s3s4s17;s3;s12;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;s2;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="320">1.13223 0.85937 0.94567 0.89743 1.04703 1.17160 1.25036 0.17713 0.31022 0.43487 1.13226 0.85944 0.95211 0.88422 1.04012 1.14540 1.29017 0.21488 0.35633 0.49827 1.13233 0.85932 0.95015 0.87278 1.17282 1.18357 1.09260 0.33910 0.37638 0.24476 1.13252 0.85913 0.97749 0.85825 1.09316 1.07576 1.21272 0.27761 0.37582 0.33984 1.15912 0.83100 0.82691 0.68101 0.99968 0.97849 1.12469 0.02479 0.08879 0.37498 1.17439 0.81347 0.75960 0.47797 0.94798 0.92656 0.70893 -0.11392 -0.16464 0.21427 1.17425 0.81371 0.74477 0.51202 0.93581 0.88831 0.82061 -0.11338 -0.12882 0.21755 1.17421 0.81375 0.74460 0.46451 0.93163 0.89424 0.83264 -0.10254 -0.14797 0.22635 1.17439 0.81361 0.77534 0.29620 0.93492 0.80682 0.81174 -0.09249 0.06101 0.17298 1.17421 0.81368 0.74689 0.45115 0.83788 0.88326 0.93945 0.18033 -0.06686 -0.10596 1.17432 0.81369 0.77278 0.29694 0.76212 0.98820 0.82850 0.05098 -0.08951 0.18640 1.17438 0.81378 0.75951 0.57660 0.94585 0.94062 0.73124 0.02388 0.12448 0.18935 1.17440 0.81395 0.76911 0.36547 0.87315 0.94003 0.75925 -0.06854 -0.15179 0.15511 1.17417 0.81398 0.73523 0.60281 0.91604 0.92161 0.84779 0.11702 0.13805 0.26407 1.17429 0.81395 0.74971 0.55098 0.95118 0.90410 0.79520 0.08552 0.09495 0.24963 1.17435 0.81389 0.75483 0.58663 0.92178 0.95741 0.74370 0.07261 0.11482 0.20085 1.17421 0.81369 0.75756 0.38653 0.83665 0.91748 0.90869 0.12955 -0.06552 -0.12521 1.17420 0.81406 0.74128 0.57005 0.91397 0.94090 0.82396 0.11370 0.18976 0.22927 1.17433 0.81393 0.75256 0.53367 0.80130 0.90789 0.93179 0.21350 0.13127 0.13276 1.17427 0.81405 0.74462 0.56139 0.94323 0.91233 0.80588 0.18125 0.07474 0.25390 1.17440 0.81393 0.78259 0.27829 0.93636 0.83322 0.79174 -0.12710 -0.02843 0.17104 1.17435 0.81395 0.75511 0.55146 0.78750 0.89558 0.94988 0.20240 0.11083 0.12510 1.17438 0.81410 0.75765 0.52580 0.77830 0.88891 0.95614 0.17407 0.02987 0.13438 1.17438 0.81410 0.75752 0.53618 0.78507 0.91817 0.92014 0.20597 0.14921 -0.03123 1.17423 0.81432 0.73806 0.72021 0.93482 0.79714 0.97013 0.19992 0.09163 0.19538 1.17423 0.81432 0.73802 0.71870 0.89583 0.82884 0.97707 0.17606 0.10912 0.19906 1.17449 0.81365 0.79714 0.33166 0.80835 0.76695 0.92146 0.08019 0.17485 0.10619 1.17427 0.81435 0.75215 0.66156 0.99390 0.95777 0.71861 0.19565 0.18679 0.05944 0.51396 0.20901 0.51206 0.19305 0.51678 0.21161 0.51336 0.21343 0.50638 0.19088 0.51738 0.20665 0.51464 0.23499 0.51603 0.21392 0.51711 0.22345 0.51663 0.22559 0.51254 0.23767 0.51154 0.22171 0.51166 0.22290 0.51241 0.23780 0.51205 0.22486 0.51164 0.22150 0.48858 0.13344 0.51428 0.24636 0.51246 0.23183 0.51415 0.23888</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.5248 0.7687 -1.2149</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.1542 -131.1008 -147.6861</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9613 0.4134 7.6978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">60.8262 -22.1204 -38.7057 -2.9613 0.4134 7.6978</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">313.0104 -49.0493 7.3262 -63.5230 78.6062 18.0381 -52.6328 -16.6062 -32.2122 12.6244</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4155.4711 -4542.2574 -1418.0080 -361.5448 151.8206 110.3483 53.7817 -99.9658 49.8672 -1464.2827 -1444.1735 -1037.8419 -18.4407 76.0753 78.8187</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.908304"
                                 y3="2.451224"
                                 z3="-0.242852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.105956"
                                 y3="4.948514"
                                 z3="-0.650714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.36037"
                                 y3="-2.314604"
                                 z3="2.657362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.07507"
                                 y3="-0.475336"
                                 z3="2.038936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.188986"
                                 y3="0.285531"
                                 z3="0.134866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.452892"
                                 y3="-0.054274"
                                 z3="-0.507695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.959574"
                                 y3="-0.011856"
                                 z3="-0.370461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.181865"
                                 y3="1.183498"
                                 z3="-0.570347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.633874"
                                 y3="1.256166"
                                 z3="-0.225862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.16202"
                                 y3="-1.360096"
                                 z3="-0.719413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.477669"
                                 y3="2.427351"
                                 z3="-0.422569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.799501"
                                 y3="-1.180075"
                                 z3="-0.329963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.826186"
                                 y3="0.201793"
                                 z3="-0.027131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.010213"
                                 y3="1.378805"
                                 z3="-0.06046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.171299"
                                 y3="-1.087417"
                                 z3="-0.168398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.599313"
                                 y3="1.258801"
                                 z3="-0.756116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.781971"
                                 y3="-2.07931"
                                 z3="0.346382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.117154"
                                 y3="3.670944"
                                 z3="-0.449557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.227171"
                                 y3="-1.887111"
                                 z3="-2.033003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.261622"
                                 y3="2.485263"
                                 z3="-0.788737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.516145"
                                 y3="3.697809"
                                 z3="-0.631546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.452625"
                                 y3="-3.300505"
                                 z3="0.081509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.898483"
                                 y3="-3.104568"
                                 z3="-2.288753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.513374"
                                 y3="-3.812267"
                                 z3="-1.23057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.840072"
                                 y3="1.604831"
                                 z3="0.285243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.028077"
                                 y3="-0.933594"
                                 z3="0.164968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.691711"
                                 y3="-1.531913"
                                 z3="1.733576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.320213"
                                 y3="-1.846259"
                                 z3="4.06933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.330891"
                                 y3="-2.163716"
                                 z3="-0.42999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.429975"
                                 y3="2.380371"
                                 z3="0.043385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.765218"
                                 y3="-2.003413"
                                 z3="-0.143564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.165758"
                                 y3="0.330865"
                                 z3="-0.875762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.554497"
                                 y3="4.599016"
                                 z3="-0.331849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.755417"
                                 y3="-1.340683"
                                 z3="-2.856643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.347536"
                                 y3="2.52292"
                                 z3="-0.932718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.916792"
                                 y3="-3.834064"
                                 z3="0.915094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.940179"
                                 y3="-3.495325"
                                 z3="-3.310595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.033224"
                                 y3="-4.754994"
                                 z3="-1.427121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.923759"
                                 y3="1.466523"
                                 z3="0.403926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.460972"
                                 y3="2.137095"
                                 z3="1.177509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.66944"
                                 y3="2.237959"
                                 z3="-0.605419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.080706"
                                 y3="-0.643673"
                                 z3="0.290553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.941882"
                                 y3="-1.504027"
                                 z3="-0.777939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.752631"
                                 y3="-1.592045"
                                 z3="1.009294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.08741"
                                 y3="4.910735"
                                 z3="-0.778453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.786178"
                                 y3="-0.850555"
                                 z3="4.148459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.276501"
                                 y3="-1.794642"
                                 z3="4.419728">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.891944"
                                 y3="-2.599688"
                                 z3="4.626681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 20 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25039999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H20NO4/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3/h4-13,25H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,28,23,24,19,22,15,20,12,16,14,18,13,21,10,17,7,8,9,11,6,27,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:48OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s1s8;s7;s5;s9s13;s12s13;s8;s10;s11;s10;s16;s2s18s20;s17;s19;s22s23;s5;s5;s3s4s17;s3;s12;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;s2;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 4.745218 0.000000 6.465956 8.015744 0.000000 4.207740 6.385677 2.327521 0.000000 4.812186 9.548121 8.373557 6.591115 0.000000 2.863654 5.664547 4.331876 2.655132 5.688509 0.000000 2.466916 6.419685 5.048999 3.187442 4.269861 1.419751 0.000000 2.466412 4.228940 4.903437 3.093783 6.472357 1.437848 2.460608 0.000000 1.398179 6.023282 6.084190 3.932656 3.702846 2.480177 1.443423 2.837665 0.000000 4.363429 6.601680 3.708064 2.898077 6.616128 1.500953 2.537849 2.548036 3.860757 0.000000 1.397780 3.649138 5.959587 3.852465 6.083510 2.483208 2.831628 1.436977 2.422599 3.860209 0.000000 3.740074 7.856589 5.245550 3.790975 3.721918 2.524339 1.439393 3.812192 2.444082 2.992437 4.267037 0.000000 3.690597 8.424655 7.198071 5.361851 1.374947 4.313586 2.894993 5.132193 2.440784 5.272660 4.861342 2.471583 0.000000 2.366722 7.106248 7.061940 4.953266 2.445495 3.774498 2.497030 4.227488 1.391656 5.034216 3.660040 2.843646 1.432577 0.000000 4.201032 8.721756 6.331688 4.824792 2.459271 3.783817 2.467669 4.926323 2.803455 4.376714 5.072787 1.384384 1.452893 2.473833 0.000000 3.740146 3.725826 4.947540 3.625309 7.899285 2.528439 3.798550 1.431552 4.266270 2.987605 2.445023 5.047701 6.552536 5.653771 6.257006 0.000000 5.301935 7.220627 2.393853 2.436633 7.364201 2.568399 3.507749 3.441865 4.808416 1.427420 4.754208 3.754066 6.065837 5.923607 5.077769 3.609229 0.000000 2.373378 2.372337 6.857501 4.835908 7.181223 3.784425 4.228720 2.491218 3.667335 5.038472 1.398639 5.661586 6.053929 4.737136 6.411855 2.847667 5.843024 0.000000 5.156166 7.222626 4.844215 4.312416 7.112461 2.507064 3.326031 3.401479 4.618607 1.416866 4.665816 3.544149 5.824386 5.701979 4.843842 3.661964 2.450759 5.780258 0.000000 4.205643 2.472022 5.977171 4.641324 8.780924 3.796998 4.922302 2.463265 5.078719 4.381771 2.808528 6.265791 7.485405 6.410191 7.384534 1.394247 4.930841 2.473788 4.980446 0.000000 3.664957 1.382935 6.854947 5.159778 8.461682 4.283746 5.090227 2.847070 4.832066 5.236772 2.411041 6.519931 7.267228 6.020345 7.447142 2.443603 5.905121 1.411035 5.900582 1.432031 0.000000 6.669590 8.307184 2.759625 3.702804 8.441369 3.857992 4.760524 4.705956 6.128393 2.464208 6.079711 4.769287 7.190365 7.194352 6.048862 4.637931 1.418185 7.118048 2.823222 5.906514 7.034833 0.000000 6.552144 8.306221 5.030053 5.130279 8.221856 3.816569 4.627440 4.674823 5.979053 2.459347 6.008618 4.606042 6.987045 7.011507 5.853845 4.677513 2.829959 7.064041 1.413602 5.945957 7.028526 2.442050 0.000000 7.205191 8.799924 4.169222 4.888097 8.830781 4.346336 5.219605 5.212146 6.625565 2.846151 6.612850 5.132291 7.599405 7.669837 6.392849 5.093939 2.454560 7.652310 2.450396 6.357198 7.533928 1.409660 1.413746 0.000000 5.031660 9.596231 9.393411 7.431132 1.478877 6.556125 5.182942 7.086407 4.251458 7.670034 6.410257 4.945745 2.474233 2.859842 3.817897 8.510428 8.465942 7.294638 8.216682 9.207031 8.662992 9.637045 9.417491 10.070883 0.000000 6.151048 10.894728 8.859191 7.360466 1.480286 6.574849 5.179383 7.550234 4.925121 7.256826 7.346148 4.264572 2.484821 3.808610 2.880274 8.949126 7.895723 8.522543 7.640609 9.944679 9.751311 8.805199 8.576960 9.120892 2.548217 0.000000 5.150896 7.048466 1.383145 1.260891 7.294037 2.956584 3.710372 3.597424 4.761544 2.515403 4.668901 4.070694 6.045909 5.813686 5.240606 3.848428 1.494021 5.671500 3.811704 4.996437 5.798576 2.536973 4.323787 3.829008 8.286410 7.900231 0.000000 6.891052 8.310545 1.488158 2.748147 8.741430 5.258066 5.816682 5.657019 6.611242 4.950740 6.468066 6.063796 7.665098 7.474601 6.977885 5.744931 3.768867 7.232374 6.199587 6.576409 7.271404 4.246773 6.495107 5.656097 9.634292 9.261261 2.439175 0.000000 4.638024 8.385592 4.814553 3.838603 4.604646 2.763633 2.184472 4.187778 3.439340 2.635180 4.934455 1.094143 3.461853 3.937782 2.148011 5.221732 3.209329 6.327445 3.031476 6.544683 7.014113 3.983581 3.843054 4.258758 5.919984 4.891905 3.770454 5.803036 0.000000 2.538854 7.056595 7.899605 5.694973 2.736940 4.616042 3.463654 4.803982 2.135956 5.971547 3.935607 3.933778 2.215436 1.090926 3.483866 6.184613 6.866218 4.752363 6.649196 6.743953 6.127603 8.177945 7.994742 8.677276 2.543330 4.212752 6.662911 8.193735 5.027819 0.000000 5.292977 9.787724 6.742764 5.525099 2.709964 4.660922 3.448104 5.900185 3.895414 5.002313 6.140978 2.139317 2.209119 3.466459 1.091973 7.178059 5.569302 7.491963 5.339238 8.363070 8.496916 6.355681 6.155639 6.623764 4.184294 2.521951 5.789996 7.403084 2.456356 4.400557 0.000000 4.636213 4.623517 4.486660 3.676466 8.415769 2.764678 4.170270 2.180846 4.931026 2.626550 3.438962 5.218681 7.044438 6.317081 6.532242 1.093727 3.036025 3.941390 3.164924 2.158284 3.437724 3.822535 3.924886 4.209161 9.169291 9.338554 3.528654 5.468889 5.161541 6.967711 7.350061 0.000000 2.600138 2.594950 7.745625 5.625004 7.198025 4.657720 4.853251 3.480839 3.996855 6.002525 2.174916 6.240128 6.214403 4.811504 6.800279 3.939329 6.823982 1.091676 6.739159 3.464856 2.179463 8.134875 8.061078 8.683005 7.087769 8.613181 6.568678 8.001856 7.021315 4.575938 7.892241 5.033054 0.000000 4.896777 7.067189 5.824831 4.981737 6.850520 2.695168 3.299709 3.432273 4.401517 2.175651 4.494435 3.596875 5.601469 5.421644 4.765491 3.817000 3.443655 5.571474 1.095225 5.019478 5.782527 3.918438 2.177244 3.441403 7.877054 7.437180 4.688639 7.118518 3.304347 6.306657 5.313770 3.539450 6.457165 0.000000 5.301406 2.739444 6.343433 5.341282 9.853470 4.689437 5.908184 3.456419 6.154801 5.027009 3.904517 7.201495 8.545024 7.497086 8.375655 2.164594 5.422060 3.462191 5.513227 1.096064 2.196601 6.207384 6.285325 6.602079 10.301149 10.991167 5.532106 6.944080 7.379825 7.839819 9.323477 2.490973 4.365588 5.615357 0.000000 7.448291 8.923072 2.377785 3.991994 9.125977 4.730956 5.593580 5.512933 6.922484 3.445483 6.851568 5.553129 7.914776 7.953308 6.766305 5.369451 2.165736 7.837481 3.916213 6.554070 7.699462 1.093161 3.440022 2.183367 10.327679 9.433245 2.733246 3.775775 4.758375 8.925275 7.008659 4.540461 8.846024 5.011436 6.772937 0.000000 7.272300 8.929302 6.098128 6.203727 8.774455 4.680716 5.402547 5.474978 6.698217 3.446586 6.749646 5.313168 7.596103 7.669870 6.465186 5.437052 3.924743 7.760046 2.174160 6.623700 7.697416 3.436121 1.094801 2.180713 9.973663 9.062843 5.418522 7.571468 4.557518 8.637798 6.693837 4.697892 8.735640 2.500443 6.904269 4.350283 0.000000 8.298657 9.734792 4.805335 5.844946 9.769925 5.440609 6.289382 6.279115 7.704471 3.940506 7.689348 6.110567 8.577950 8.718623 7.316530 6.066651 3.445321 8.696171 3.442916 7.271934 8.505891 2.174535 2.180356 1.094355 11.050563 9.962180 4.709344 6.259401 5.172475 9.739033 7.445639 5.117375 9.738646 4.346200 7.412144 2.519453 2.515747 0.000000 6.129735 10.669195 10.274723 8.391980 2.115791 7.586755 6.193285 8.168871 5.331394 8.638951 7.509156 5.813871 3.373471 3.941977 4.575054 9.595715 9.400318 8.381180 9.144569 10.305448 9.755134 10.523548 10.294530 10.936026 1.098905 2.572918 9.218726 10.481447 6.719688 3.629274 4.724042 10.233556 8.141142 8.802355 11.399327 11.189010 10.816053 11.882824 0.000000 4.779423 9.199931 9.120361 7.091311 2.142281 6.528077 5.222718 6.934813 4.170391 7.726103 6.157268 5.165507 2.805187 2.848471 4.177504 8.335377 8.421940 6.947789 8.439958 8.948239 8.327239 9.664042 9.677375 10.236402 1.105966 3.282678 8.058021 9.207420 6.175645 2.338882 4.665257 9.049798 6.672712 8.186136 10.040355 10.291284 10.326871 11.244392 1.785453 0.000000 4.779681 9.184593 9.790272 7.735825 2.142623 6.538106 5.224912 6.932063 4.170584 7.721906 6.152743 5.170615 2.806773 2.847211 4.182083 8.327890 8.664195 6.937982 8.161951 8.936366 8.314785 9.854663 9.415396 10.195807 1.106004 3.283423 8.594730 10.117741 6.182922 2.335901 4.672109 9.042722 6.662344 7.691130 10.026371 10.625667 9.904283 11.194327 1.785275 1.797906 0.000000 6.925421 11.658758 9.875612 8.342773 2.113354 7.598664 6.189054 8.505868 5.791722 8.335216 8.189552 5.344521 3.377520 4.558787 3.961188 9.920570 8.978376 9.293470 8.715841 10.859045 10.573471 9.898831 9.660987 10.217640 2.568067 1.099024 8.934573 10.203071 5.990834 4.746975 3.609683 10.358573 9.282753 8.473222 11.921762 10.512784 10.123071 11.051921 2.119059 3.338098 3.331402 0.000000 6.423958 11.113723 9.021403 7.630898 2.145364 6.562618 5.216896 7.616670 5.146104 7.105600 7.536090 4.179109 2.819522 4.173748 2.867269 8.976954 7.826427 8.758889 7.288159 10.030904 9.930697 8.627498 8.143440 8.776343 3.287205 1.105395 8.036183 9.585163 4.670920 4.698170 2.321569 9.291152 8.924633 7.014378 11.050446 9.315124 8.515075 9.567797 3.344406 4.160868 3.755855 1.782921 0.000000 6.432993 11.135938 8.310175 6.994620 2.146536 6.570732 5.232028 7.634537 5.157720 7.131243 7.551319 4.194112 2.828997 4.182246 2.881819 8.999943 7.579388 8.776175 7.619730 10.055552 9.952265 8.432428 8.467845 8.847215 3.279011 1.105583 7.479735 8.637086 4.685097 4.701894 2.334120 9.316045 8.939115 7.573859 11.077803 8.955134 9.025699 9.650472 3.330593 3.744309 4.157301 1.783194 1.799379 0.000000 5.594035 0.990453 8.184926 6.783925 10.405680 6.159086 7.061899 4.730517 6.811338 6.919878 4.395916 8.482619 9.239243 7.960295 9.436040 3.943546 7.445873 3.235379 7.481014 2.562215 1.990388 8.416443 8.444968 8.875401 10.517384 11.720466 7.318290 8.501821 8.917806 7.974286 10.481999 4.672699 3.574647 7.382498 2.406891 8.983872 9.037930 9.744660 11.597692 10.133631 10.117796 12.518828 11.905287 11.929317 0.000000 6.620767 7.534158 2.132633 2.742037 9.000159 5.268591 5.929141 5.383152 6.565807 5.156908 6.080147 6.418200 7.890903 7.502213 7.360903 5.342206 4.119958 6.661183 6.458748 5.977427 6.603710 4.759579 6.877956 6.146552 9.765529 9.672962 2.737474 1.102185 6.295780 8.119795 7.916523 5.175194 7.399418 7.309971 6.295755 4.401481 7.959146 6.811224 10.661766 9.261106 10.180165 10.596303 10.043677 9.127729 7.691562 0.000000 6.673859 8.632870 2.133323 2.729343 8.030547 5.290246 5.578913 5.811981 6.273692 5.158750 6.473886 5.692015 7.056750 6.965542 6.429151 6.153268 4.114447 7.321746 6.453582 7.027546 7.564331 4.740361 6.863416 6.125889 8.904830 8.497132 2.730720 1.102169 5.518557 7.663813 6.803393 6.010764 7.998602 7.309116 7.531352 4.374043 7.942964 6.784939 9.695675 8.447726 9.474179 9.392429 8.899733 7.815421 8.937806 1.801114 0.000000 7.979094 9.212603 2.059626 3.809243 9.685160 6.228155 6.819274 6.651764 7.674491 5.754124 7.522950 6.970887 8.639417 8.522509 7.876716 6.629334 4.452391 8.260684 6.901494 7.437751 8.212713 4.619819 7.004648 5.993417 10.619518 10.111851 3.309192 1.097803 6.602449 9.261439 8.211492 6.240192 9.048316 7.883526 7.698492 3.911544 8.044151 6.427583 11.433011 10.203191 11.138896 11.049061 10.413783 9.424941 9.330116 1.816411 1.816751 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1930393 0.1375420 0.1011134</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= 308 308 309 309 309 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 112276 LenC2= 18153 LenP2D= 55757.</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= 320 RedAO= T EigKep= 2.92D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 305 307 307 307 307 MxSgAt= 48 MxSgA2= 48.</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">-1241.86128855216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.89282151298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031532960817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.85649035189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036331161095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.85096712162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005523230262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.20487907192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353911950297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.23158336313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026704291212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25099744970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019414086566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25750087333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006503423629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25862947331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001128599987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25866887427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039400955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25868147585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012601578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849751530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000183960545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849511540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002399904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849861946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003504060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849860753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849876849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849878384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849878635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849878641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.25849878639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1242.25849879</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.237926928485e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.978918061650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.946051337319e+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=1335818726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      330326 IEndB=      330326 NGot=  4160749568 MDV=  2841468763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2841468763 LenY=  2841365922</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=  51360 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">2.17361046e+00 3.02420539e-01 -4.77977045e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020994922 0.001360391 0.002614848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009602595 0.018770545 0.003565096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015814943 0.001449857 -0.019255239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020974358 -0.004035249 0.018322180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.090662981 0.008082411 0.011286800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035550553 0.033194156 0.003623644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043800435 -0.002034203 0.003844915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009727755 -0.051916061 -0.006118348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035557212 -0.026310699 -0.007614545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511523 0.016470218 -0.003753082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014689839 0.025843595 0.001614649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036253711 0.013789277 -0.001946662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.095650158 0.002056781 -0.010426821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051160601 -0.016677546 0.003401921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031933125 0.023039656 0.006136645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020330751 0.005112265 -0.001788284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010234984 -0.010110651 -0.003702700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016702224 0.011426292 0.003448402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000493915 -0.002472689 -0.015876072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007819396 -0.031628706 -0.005175946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006880110 0.001489194 0.001078021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005049962 -0.011187280 0.003414801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001399049 -0.004158100 -0.011955902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515189 -0.011020720 -0.001735628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000219854 -0.008507918 -0.001182250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001890233 0.006912386 0.000878482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181010 0.004897765 0.002086919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138432 0.009092619 0.023508107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008902641 -0.002607666 -0.000818225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003362515 0.003746156 0.000917652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006674828 -0.002325918 0.000675275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001615824 -0.005925824 -0.000089648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002417632 0.003098514 0.000622551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002319078 0.004849973 -0.002119978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006897111 -0.000000859 -0.000772862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234748 -0.001723785 0.005034097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609632 -0.001646327 -0.005649024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002577231 -0.005100757 -0.000836189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002877571 -0.000947032 0.000193953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001677077 0.006993437 0.003712204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001007281 0.007789256 -0.002006961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481101 0.001445109 0.000475476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755072 -0.007041400 -0.003642792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113650 -0.007663524 0.001698518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018040377 0.004653587 -0.001442833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006358990 0.001646699 0.003925196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606993 -0.003219758 0.005395728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005137571 0.001052529 -0.003566092</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095650158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016925438</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">-1242.30495898619</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30510278345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143797262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30510170621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001077239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485486351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000246842704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485214423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002719278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485583039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003686161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485580718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485586611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485587096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485587190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485587194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30485587192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1242.30485587</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.236308862826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.886478963946e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.901249215048e+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=1335818726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      330326 IEndB=      330326 NGot=  4160749568 MDV=  2841468763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2841468763 LenY=  2841365922</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=  51360 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="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                     <array dataType="xsd:string" dictRef="x:label" size="320">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="320">-18.950869 -18.913714 -18.906578 -18.862185 -14.164100 -10.131393 -10.104749 -10.103999 -10.100786 -10.085522 -10.075536 -10.048915 -10.048787 -10.045086 -10.041137 -10.039995 -10.039623 -10.037235 -10.036566 -10.035726 -10.031647 -10.030461 -10.025403 -10.024400 -10.024391 -10.021829 -10.019615 -10.017148 -1.138506 -1.108909 -1.096501 -1.030163 -1.001471 -0.923483 -0.911958 -0.895786 -0.858825 -0.830503 -0.811384 -0.807922 -0.799998 -0.797530 -0.775969 -0.754344 -0.748934 -0.721713 -0.703001 -0.691522 -0.677263 -0.663401 -0.660982 -0.643567 -0.619484 -0.610428 -0.595604 -0.583607 -0.575431 -0.573640 -0.560638 -0.545095 -0.538151 -0.537187 -0.529624 -0.523158 -0.519648 -0.517058 -0.514644 -0.510281 -0.504192 -0.500782 -0.497742 -0.487610 -0.478429 -0.477990 -0.477552 -0.473784 -0.467133 -0.463647 -0.460457 -0.454289 -0.447178 -0.439423 -0.433235 -0.430878 -0.426250 -0.420539 -0.418411 -0.406338 -0.398396 -0.396751 -0.362147 -0.356118 -0.351780 -0.342818 -0.341201 -0.325688 -0.324271 -0.301285 -0.233550 -0.190936 -0.166134 -0.154603 -0.151256 -0.149469 -0.103480 -0.100238 -0.074066 -0.054451 -0.049837 -0.042355 -0.026062 -0.022884 -0.012482 -0.010889 -0.006344 -0.003684 0.002298 0.003467 0.011544 0.019532 0.026943 0.028570 0.036113 0.037548 0.038345 0.039679 0.044164 0.050468 0.053321 0.056110 0.071117 0.076765 0.079381 0.079910 0.081963 0.090678 0.093002 0.097145 0.100340 0.103629 0.107032 0.110646 0.113963 0.119286 0.128870 0.131487 0.133167 0.134665 0.143897 0.149848 0.161101 0.163733 0.165557 0.169650 0.172606 0.180264 0.185065 0.188658 0.193025 0.193885 0.199125 0.203665 0.205031 0.210986 0.214763 0.221434 0.223433 0.224359 0.233030 0.234280 0.239690 0.242721 0.245529 0.250571 0.254815 0.255862 0.262594 0.265128 0.268128 0.273945 0.282088 0.288783 0.290153 0.292276 0.297988 0.301607 0.302764 0.308162 0.309627 0.318266 0.324286 0.330262 0.338397 0.345376 0.348157 0.356109 0.357269 0.361843 0.377096 0.386243 0.393752 0.405855 0.408519 0.417012 0.420605 0.431506 0.436441 0.448374 0.452438 0.463973 0.476703 0.483266 0.485881 0.504546 0.508156 0.513510 0.515166 0.520666 0.528241 0.546414 0.554864 0.564836 0.574463 0.594789 0.601477 0.606538 0.621420 0.624785 0.638676 0.640263 0.649541 0.660747 0.667397 0.677129 0.696987 0.728337 0.735997 0.739868 0.750314 0.766681 0.768343 0.784133 0.790352 0.812039 0.815166 0.830026 0.832024 0.833391 0.852335 0.874081 0.883049 0.891383 0.899292 0.908689 0.917271 0.923592 0.933359 0.937847 0.957137 0.961170 0.963989 0.972614 0.987845 0.990690 0.999910 1.008838 1.014607 1.030658 1.037443 1.038411 1.043125 1.056073 1.088222 1.110709 1.116576 1.134665 1.153905 1.160859 1.181528 1.213034 1.234844 1.249149 1.251700 1.284709 1.362431 1.377879 1.403523 1.453019 1.601473 1.614814 1.685378 1.695195 22.130263 22.309303 22.323674 22.389554 22.413445 22.414343 22.423275 22.441176 22.459405 22.461555 22.466516 22.471854 22.477196 22.511679 22.567821 22.574112 22.588107 22.604348 22.637410 22.644148 22.661336 22.674185 22.703596 31.420062 41.395508 41.415679 41.426872 41.480107</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="320">29.114408 29.116183 29.115781 29.116535 22.046901 15.954812 15.953694 15.954056 15.957023 15.956463 15.953132 15.951564 15.951806 15.952635 15.957200 15.957145 15.952908 15.958315 15.953686 15.953254 15.954073 15.953727 15.952100 15.952362 15.954046 15.955599 15.953856 15.955428 2.559686 2.489853 2.593955 2.810135 1.855423 1.577978 1.594903 1.552567 1.592792 1.711879 1.648717 1.717403 1.645733 1.670122 1.522846 1.688823 1.656227 1.740568 1.688473 1.544597 1.561513 1.608789 1.636894 1.569843 1.510768 1.589146 1.490815 1.495495 1.441150 1.442939 1.461017 1.571225 1.585342 1.147198 1.312124 1.564593 1.338671 1.448137 1.291677 1.269522 1.485879 1.675083 1.861979 1.500469 1.268038 1.203961 1.107749 1.568426 1.387055 1.362280 1.360607 1.367391 1.285793 1.631160 1.516486 1.428852 1.365985 1.705769 1.822057 1.936044 1.355395 2.071209 1.219449 2.190816 1.611523 1.325446 1.291837 2.301403 1.664178 1.623880 1.752326 1.810128 1.545707 1.511080 1.592919 1.580123 1.813130 1.946568 1.654253 2.216271 2.134947 1.581175 1.215764 1.883907 1.373916 1.412332 1.808326 1.350159 1.495187 1.560113 1.583038 1.260918 1.484753 1.355800 1.509844 0.725395 1.210725 1.190323 1.566286 1.528478 1.699229 1.332922 2.259089 2.035925 1.392209 1.417871 1.348472 1.202053 2.009512 1.405860 1.375826 1.639042 1.490716 1.391105 1.422107 1.415815 1.254745 1.371775 1.549624 1.375243 1.785823 1.404333 1.584659 1.405986 1.691960 1.554422 1.485357 1.809042 1.745546 1.888577 1.446014 1.469279 1.769961 1.653230 1.582151 2.081685 1.589322 1.724502 1.614449 1.344325 1.814873 2.086249 1.641668 1.424428 1.661481 1.763086 1.989997 1.551600 1.941623 1.573766 1.715008 2.209716 2.109456 2.058421 2.094112 2.146712 2.004398 1.755628 2.263897 1.742539 1.780578 2.330616 2.121304 2.211036 1.538259 2.053174 2.051949 1.873405 1.804947 1.997083 2.080728 2.077050 2.077237 2.071169 1.969529 2.058311 2.132226 2.065429 2.231054 2.032323 2.112990 2.248496 2.162485 2.346581 2.558855 2.602456 2.770601 3.156999 2.514202 2.109377 2.082310 2.133917 2.640069 2.455938 2.304779 2.419760 2.420166 2.343205 2.493689 2.255320 2.351715 2.510640 2.478318 2.562087 2.373784 2.375565 2.634257 2.798020 2.680541 2.538018 2.584582 2.921362 2.809048 2.702159 2.675478 2.849552 2.904455 2.842644 2.791777 2.711070 2.787939 2.772709 2.911678 2.803450 2.797531 2.862266 2.934959 2.723097 2.817954 2.963006 2.521252 2.806189 2.538669 2.844415 2.698820 2.729249 2.617780 2.771565 2.764322 2.771879 2.763929 2.882143 2.802888 2.833733 2.950692 2.870179 2.727650 2.871683 3.018757 2.937836 2.993925 2.859861 2.832139 2.911735 3.234773 3.008536 2.965777 3.143104 3.034397 3.913043 5.080756 5.117062 5.365598 5.413625 57.409658 57.406169 57.407156 57.409949 57.401855 57.391913 57.395918 57.401929 57.397883 57.407790 57.402284 57.403426 57.396763 57.404510 57.396472 57.406732 57.401852 57.399843 57.404295 57.393724 57.387474 57.380124 57.396870 80.069052 105.845701 105.847487 105.842500 105.838568</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.236308862826D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16068.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T18:01:12.000+02:00</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.225907 -0.373214 -0.223818 -0.202301 -0.089465 0.255383 0.135173 0.168579 0.245491 0.145968 0.215565 -0.279684 0.369842 -0.530776 -0.369515 -0.340880 0.266360 -0.511150 -0.393010 -0.465650 0.373947 -0.366166 -0.233596 -0.229501 -0.635856 -0.631249 0.025082 -0.514491 0.277023 0.294891 0.271613 0.273212 0.302740 0.275969 0.250373 0.270053 0.259442 0.257777 0.249790 0.266749 0.265449 0.249788 0.263092 0.266865 0.377987 0.239359 0.255702 0.246964</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-10.13139 -10.10475 -10.10400 -10.10079 -10.08552 -10.07554 -10.04892 -10.04879 -10.04509 -10.04114 -10.04000 -10.03962 -10.03723 -10.03657 -10.03573 -10.03165 -10.03046 -10.02540 -10.02440 -10.02439 -10.02183 -10.01961 -10.01715 -1.13851 -1.10891 -1.09650 -1.03016 -1.00147 -0.92348 -0.91196 -0.89579 -0.85882 -0.83050 -0.81138 -0.80792 -0.80000 -0.79753 -0.77597 -0.75434 -0.74893 -0.72171 -0.70300 -0.69152 -0.67726 -0.66340 -0.66098 -0.64357 -0.61948 -0.61043 -0.59560 -0.58361 -0.57543 -0.57364 -0.56064 -0.54509 -0.53815 -0.53719 -0.52962 -0.52316 -0.51965 -0.51706 -0.51464 -0.51028 -0.50419 -0.50078 -0.49774 -0.48761 -0.47843 -0.47799 -0.47755 -0.47378 -0.46713 -0.46365 -0.46046 -0.45429 -0.44718 -0.43942 -0.43323 -0.43088 -0.42625 -0.42054 -0.41841 -0.40634 -0.39840 -0.39675 -0.36215 -0.35612 -0.35178 -0.34282 -0.34120 -0.32569 -0.32427 -0.30129</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.23355 -0.19094 -0.16613 -0.15460 -0.15126 -0.14947 -0.10348 -0.10024 -0.07407 -0.05445 -0.04984 -0.04235 -0.02606 -0.02288 -0.01248 -0.01089 -0.00634 -0.00368 0.00230 0.00347 0.01154 0.01953 0.02694 0.02857 0.03611 0.03755 0.03834 0.03968 0.04416 0.05047 0.05332 0.05611 0.07112 0.07677 0.07938 0.07991 0.08196 0.09068 0.09300 0.09714 0.10034 0.10363 0.10703 0.11065 0.11396 0.11929 0.12887 0.13149 0.13317 0.13467 0.14390 0.14985 0.16110 0.16373 0.16556 0.16965 0.17261 0.18026 0.18507 0.18866 0.19302 0.19388 0.19913 0.20366 0.20503 0.21099 0.21476 0.22143 0.22343 0.22436 0.23303 0.23428 0.23969 0.24272 0.24553 0.25057 0.25482 0.25586 0.26259 0.26513 0.26813 0.27394 0.28209 0.28878 0.29015 0.29228 0.29799 0.30161 0.30276 0.30816 0.30963 0.31827 0.32429 0.33026 0.33840 0.34538 0.34816 0.35611 0.35727 0.36184 0.37710 0.38624 0.39375 0.40585 0.40852 0.41701 0.42060 0.43151 0.43644 0.44837 0.45244 0.46397 0.47670 0.48327 0.48588 0.50455 0.50816 0.51351 0.51517 0.52067 0.52824 0.54641 0.55486 0.56484 0.57446 0.59479 0.60148 0.60654 0.62142 0.62478 0.63868 0.64026 0.64954 0.66075 0.66740 0.67713 0.69699 0.72834 0.73600 0.73987 0.75031 0.76668 0.76834 0.78413 0.79035 0.81204 0.81517 0.83003 0.83202 0.83339 0.85234 0.87408 0.88305 0.89138 0.89929 0.90869 0.91727 0.92359 0.93336 0.93785 0.95714 0.96117 0.96399 0.97261 0.98785 0.99069 0.99991 1.00884 1.01461 1.03066 1.03744 1.03841 1.04312 1.05607 1.08822 1.11071 1.11658 1.13467 1.15391 1.16086 1.18153 1.21303 1.23484 1.24915 1.25170 1.28471 1.36243 1.37788 1.40352 1.45302 1.60147 1.61481 1.68538 1.69519 22.13026 22.30930 22.32367 22.38955 22.41344 22.41434 22.42328 22.44118 22.45940 22.46155 22.46652 22.47185 22.47720 22.51168 22.56782 22.57411 22.58811 22.60435 22.63741 22.64415 22.66134 22.67419 22.70360 31.42006 41.39551 41.41568 41.42687 41.48011</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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  C  1S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  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="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="320">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="320">1.13229 0.85934 0.94749 0.90669 1.04239 1.16317 1.24168 0.20240 0.31096 0.43879 1.13230 0.85942 0.95181 0.89478 1.05790 1.11340 1.28576 0.24414 0.34548 0.50174 1.13239 0.85929 0.95085 0.89456 1.21887 1.20571 0.99350 0.42560 0.40906 0.18248 1.13254 0.85911 0.97440 0.87406 1.04862 1.04405 1.27824 0.35145 0.26040 0.42446 1.15916 0.83110 0.81819 0.71370 0.95928 0.95670 1.15495 0.07415 0.06571 0.40500 1.17446 0.81352 0.76465 0.48503 0.93241 0.92619 0.68834 -0.10053 -0.16713 0.20416 1.17424 0.81378 0.74709 0.47678 0.91778 0.90368 0.82337 -0.12861 -0.17726 0.22062 1.17424 0.81378 0.74666 0.47548 0.92112 0.89590 0.82602 -0.11387 -0.17328 0.22095 1.17443 0.81363 0.77306 0.35633 0.92288 0.80096 0.80866 -0.07746 0.06097 0.17987 1.17431 0.81370 0.74400 0.50573 0.81788 0.86605 0.92470 0.13674 -0.07727 -0.10123 1.17442 0.81369 0.77333 0.34764 0.74608 0.97933 0.80952 0.05369 -0.08281 0.18492 1.17438 0.81386 0.75360 0.60342 0.93103 0.94076 0.73902 0.05913 0.13631 0.20641 1.17443 0.81400 0.76883 0.35576 0.84545 0.94564 0.76793 -0.08746 -0.19701 0.17779 1.17420 0.81400 0.73726 0.59647 0.90068 0.93590 0.83450 0.13009 0.12972 0.26181 1.17432 0.81401 0.74828 0.56578 0.93337 0.91393 0.78440 0.08604 0.09772 0.25377 1.17438 0.81391 0.75557 0.58227 0.91180 0.95577 0.74177 0.06527 0.10682 0.20674 1.17434 0.81377 0.74891 0.50185 0.83693 0.89654 0.87646 0.12605 -0.05223 -0.00897 1.17424 0.81406 0.74332 0.58507 0.90671 0.94125 0.81456 0.11351 0.17288 0.22711 1.17439 0.81395 0.75268 0.55673 0.81034 0.88516 0.91766 0.21307 0.12261 0.12730 1.17432 0.81409 0.74493 0.56619 0.93812 0.89979 0.79850 0.16674 0.04975 0.25433 1.17450 0.81397 0.78180 0.33634 0.92669 0.81048 0.77660 -0.08586 -0.03944 0.18165 1.17440 0.81394 0.75487 0.58626 0.78352 0.87148 0.94899 0.19381 0.12672 0.07574 1.17444 0.81411 0.75997 0.54036 0.77833 0.86915 0.94729 0.15113 0.05679 0.12852 1.17442 0.81411 0.75673 0.55628 0.79621 0.90090 0.90702 0.19059 0.15292 -0.03277 1.17424 0.81437 0.73509 0.71873 0.92741 0.80251 0.96249 0.20205 0.09714 0.20356 1.17424 0.81437 0.73488 0.71720 0.89582 0.83112 0.96497 0.18145 0.11597 0.20467 1.17457 0.81367 0.79843 0.27998 0.75937 0.81373 0.88438 0.13958 0.10982 0.08177 1.17438 0.81429 0.75381 0.68012 0.98819 0.96527 0.67236 0.19788 0.18450 0.06255 0.51146 0.22120 0.50890 0.19852 0.51409 0.22367 0.51136 0.22100 0.50256 0.19154 0.51317 0.21980 0.50966 0.24201 0.50881 0.20035 0.51237 0.23187 0.51219 0.23217 0.51077 0.24550 0.50816 0.23366 0.50828 0.23480 0.51064 0.24566 0.50876 0.23594 0.50856 0.23546 0.47643 0.14038 0.50892 0.24086 0.50888 0.24103 0.51111 0.23806</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.245195 -0.386719 -0.272316 -0.247328 -0.137931 0.278910 0.228535 0.213010 0.186672 0.195390 0.200200 -0.357907 0.434637 -0.514639 -0.371614 -0.314301 0.086372 -0.492690 -0.373884 -0.406764 0.323268 -0.329736 -0.220073 -0.216402 -0.637596 -0.634689 0.144707 -0.493352 0.267347 0.292572 0.262238 0.267636 0.305898 0.267033 0.248339 0.290841 0.255761 0.255637 0.243726 0.258173 0.256922 0.243699 0.255305 0.255976 0.383195 0.250221 0.250087 0.250832</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.22477727e+00 -2.22348326e-01 -3.07028481e-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">3.1131 -0.5652 -0.7804</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2588</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.2805 -122.4226 -140.9173</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2638 3.8582 -3.0035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">51.5930 -16.5492 -35.0438 -4.2638 3.8582 -3.0035</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">271.3334 -37.5874 64.7709 -85.4421 78.5127 13.5145 -59.6171 -63.6834 -21.8105 22.1952</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4711.9017 -4629.3180 -1473.4999 -507.6257 194.5365 -222.2876 271.6636 -160.4258 152.0863 -1432.4024 -1544.1539 -1032.8353 -8.5546 119.2948 51.8534</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">-1242.3048559</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.855E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.63E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">38.3581238,-12.3039129,-26.0542109,-3.1700184,2.8684946,-2.2329939</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H20N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1619884 -0.3637597 -0.3696969</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9083039"
                        y3="2.45122368"
                        z3="-0.24285207">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031336 -0.000014073 0.000070229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019580 -0.000000286 -0.000005312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000042631 0.000047074 0.000096380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016246 -0.000025525 0.000010971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000086564 0.000002944 0.000014987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000059869 0.000017072 -0.000005701</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H20NO4/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3/h4-13,25H,1-3H3">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080913</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H20NO4)]</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>
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            </parameterList>
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                        z3="-0.02713"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.01021"
                        y3="1.37881"
                        z3="-0.06046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1713"
                        y3="-1.08742"
                        z3="-0.1684"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.59931"
                        y3="1.2588"
                        z3="-0.75612"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.78197"
                        y3="-2.07931"
                        z3="0.34638"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.11715"
                        y3="3.67094"
                        z3="-0.44956"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.22717"
                        y3="-1.88711"
                        z3="-2.0330"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.26162"
                        y3="2.48526"
                        z3="-0.78874"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.51615"
                        y3="3.69781"
                        z3="-0.63155"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.45263"
                        y3="-3.30051"
                        z3="0.08151"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.89848"
                        y3="-3.10457"
                        z3="-2.28875"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.51337"
                        y3="-3.81227"
                        z3="-1.23057"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.84007"
                        y3="1.60483"
                        z3="0.28524"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.02808"
                        y3="-0.93359"
                        z3="0.16497"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.69171"
                        y3="-1.53191"
                        z3="1.73358"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.32021"
                        y3="-1.84626"
                        z3="4.06933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.33089"
                        y3="-2.16372"
                        z3="-0.42999"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.42998"
                        y3="2.38037"
                        z3="0.04339"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.76522"
                        y3="-2.00341"
                        z3="-0.14356"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.16576"
                        y3="0.33087"
                        z3="-0.87576"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.5545"
                        y3="4.59902"
                        z3="-0.33185"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.75542"
                        y3="-1.34068"
                        z3="-2.85664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.34754"
                        y3="2.52292"
                        z3="-0.93272"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.91679"
                        y3="-3.83406"
                        z3="0.91509"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.94018"
                        y3="-3.49533"
                        z3="-3.3106"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.03322"
                        y3="-4.75499"
                        z3="-1.42712"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.92376"
                        y3="1.46652"
                        z3="0.40393"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.46097"
                        y3="2.13709"
                        z3="1.17751"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.66944"
                        y3="2.23796"
                        z3="-0.60542"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.08071"
                        y3="-0.64367"
                        z3="0.29055"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.94188"
                        y3="-1.50403"
                        z3="-0.77794"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.75263"
                        y3="-1.59205"
                        z3="1.00929"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.08741"
                        y3="4.91074"
                        z3="-0.77845"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.78618"
                        y3="-0.85056"
                        z3="4.14846"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.2765"
                        y3="-1.79464"
                        z3="4.41973"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.89194"
                        y3="-2.59969"
                        z3="4.62668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <formula concise="C 23 H 20 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25039999999973</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H20NO4/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3/h4-13,25H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,28,23,24,19,22,15,20,12,16,14,18,13,21,10,17,7,8,9,11,6,27,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:48OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s1s8;s7;s5;s9s13;s12s13;s8;s10;s11;s10;s16;s2s18s20;s17;s19;s22s23;s5;s5;s3s4s17;s3;s12;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;s2;s28;s28;s28;/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-28731.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=000080913-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">000080913</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000236 0.000046 0.092162 0.024955</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">-5.521802e-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">2506.6160643057</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">752</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.908304"
                                 y3="2.451224"
                                 z3="-0.242852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.105956"
                                 y3="4.948514"
                                 z3="-0.650714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.36037"
                                 y3="-2.314604"
                                 z3="2.657362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.07507"
                                 y3="-0.475336"
                                 z3="2.038936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.188986"
                                 y3="0.285531"
                                 z3="0.134866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.452892"
                                 y3="-0.054274"
                                 z3="-0.507695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.959574"
                                 y3="-0.011856"
                                 z3="-0.370461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.181865"
                                 y3="1.183498"
                                 z3="-0.570347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.633874"
                                 y3="1.256166"
                                 z3="-0.225862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.16202"
                                 y3="-1.360096"
                                 z3="-0.719413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.477669"
                                 y3="2.427351"
                                 z3="-0.422569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.799501"
                                 y3="-1.180075"
                                 z3="-0.329963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.826186"
                                 y3="0.201793"
                                 z3="-0.027131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.010213"
                                 y3="1.378805"
                                 z3="-0.06046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
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                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 20 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25039999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H20NO4/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3/h4-13,25H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,28,23,24,19,22,15,20,12,16,14,18,13,21,10,17,7,8,9,11,6,27,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:48OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s1s8;s7;s5;s9s13;s12s13;s8;s10;s11;s10;s16;s2s18s20;s17;s19;s22s23;s5;s5;s3s4s17;s3;s12;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;s2;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.433244 2.733246 3.775775 4.758374 8.925275 7.008659 4.540461 8.846024 5.011436 6.772938 0.000000 7.272300 8.929301 6.098129 6.203727 8.774455 4.680716 5.402547 5.474978 6.698216 3.446586 6.749646 5.313168 7.596103 7.669870 6.465186 5.437052 3.924743 7.760046 2.174161 6.623701 7.697416 3.436121 1.094802 2.180713 9.973663 9.062842 5.418522 7.571469 4.557518 8.637797 6.693836 4.697892 8.735640 2.500443 6.904270 4.350283 0.000000 8.298657 9.734791 4.805334 5.844946 9.769925 5.440609 6.289382 6.279115 7.704471 3.940506 7.689348 6.110567 8.577949 8.718623 7.316530 6.066651 3.445320 8.696171 3.442916 7.271934 8.505891 2.174534 2.180356 1.094354 11.050563 9.962180 4.709343 6.259401 5.172474 9.739033 7.445638 5.117375 9.738645 4.346200 7.412144 2.519452 2.515748 0.000000 6.129735 10.669194 10.274724 8.391981 2.115791 7.586755 6.193285 8.168871 5.331394 8.638952 7.509156 5.813871 3.373472 3.941978 4.575054 9.595715 9.400318 8.381181 9.144569 10.305448 9.755133 10.523549 10.294530 10.936027 1.098905 2.572918 9.218726 10.481447 6.719689 3.629275 4.724043 10.233556 8.141142 8.802355 11.399328 11.189011 10.816053 11.882824 0.000000 4.779423 9.199931 9.120361 7.091311 2.142282 6.528078 5.222718 6.934813 4.170391 7.726104 6.157268 5.165507 2.805187 2.848472 4.177505 8.335376 8.421940 6.947789 8.439957 8.948240 8.327239 9.664043 9.677375 10.236403 1.105966 3.282679 8.058021 9.207420 6.175646 2.338882 4.665257 9.049799 6.672712 8.186135 10.040356 10.291284 10.326871 11.244392 1.785453 0.000000 4.779681 9.184592 9.790272 7.735826 2.142623 6.538106 5.224912 6.932063 4.170584 7.721907 6.152743 5.170615 2.806773 2.847212 4.182083 8.327889 8.664194 6.937982 8.161951 8.936366 8.314785 9.854664 9.415395 10.195808 1.106004 3.283423 8.594730 10.117740 6.182922 2.335901 4.672110 9.042722 6.662344 7.691130 10.026372 10.625667 9.904283 11.194327 1.785275 1.797906 0.000000 6.925421 11.658757 9.875612 8.342773 2.113354 7.598664 6.189054 8.505868 5.791723 8.335216 8.189552 5.344520 3.377519 4.558787 3.961188 9.920569 8.978375 9.293470 8.715840 10.859045 10.573471 9.898831 9.660986 10.217640 2.568068 1.099024 8.934572 10.203070 5.990833 4.746975 3.609683 10.358573 9.282753 8.473222 11.921762 10.512783 10.123070 11.051920 2.119059 3.338098 3.331402 0.000000 6.423958 11.113723 9.021403 7.630898 2.145363 6.562618 5.216896 7.616670 5.146104 7.105601 7.536090 4.179108 2.819522 4.173749 2.867269 8.976954 7.826427 8.758890 7.288159 10.030904 9.930697 8.627499 8.143440 8.776343 3.287205 1.105394 8.036182 9.585163 4.670920 4.698170 2.321569 9.291152 8.924633 7.014378 11.050447 9.315124 8.515075 9.567798 3.344406 4.160868 3.755855 1.782920 0.000000 6.432993 11.135937 8.310175 6.994620 2.146535 6.570731 5.232028 7.634536 5.157720 7.131243 7.551319 4.194111 2.828997 4.182246 2.881819 8.999942 7.579387 8.776175 7.619729 10.055551 9.952264 8.432428 8.467844 8.847215 3.279011 1.105583 7.479734 8.637086 4.685097 4.701893 2.334120 9.316044 8.939114 7.573859 11.077803 8.955134 9.025699 9.650472 3.330593 3.744309 4.157301 1.783194 1.799379 0.000000 5.594034 0.990453 8.184926 6.783925 10.405680 6.159086 7.061898 4.730517 6.811338 6.919878 4.395916 8.482619 9.239244 7.960295 9.436040 3.943546 7.445873 3.235379 7.481014 2.562215 1.990388 8.416443 8.444968 8.875402 10.517383 11.720465 7.318291 8.501821 8.917806 7.974286 10.481999 4.672700 3.574647 7.382498 2.406891 8.983872 9.037931 9.744660 11.597692 10.133630 10.117796 12.518827 11.905287 11.929317 0.000000 6.620767 7.534157 2.132633 2.742037 9.000159 5.268592 5.929141 5.383152 6.565807 5.156908 6.080146 6.418201 7.890903 7.502213 7.360903 5.342205 4.119959 6.661182 6.458748 5.977427 6.603710 4.759579 6.877956 6.146553 9.765529 9.672962 2.737475 1.102185 6.295780 8.119795 7.916523 5.175194 7.399418 7.309971 6.295755 4.401481 7.959146 6.811224 10.661766 9.261106 10.180165 10.596303 10.043677 9.127728 7.691562 0.000000 6.673860 8.632870 2.133323 2.729343 8.030547 5.290247 5.578913 5.811981 6.273693 5.158750 6.473886 5.692016 7.056750 6.965541 6.429152 6.153268 4.114448 7.321746 6.453582 7.027546 7.564331 4.740362 6.863416 6.125890 8.904830 8.497132 2.730721 1.102170 5.518557 7.663813 6.803393 6.010764 7.998602 7.309116 7.531353 4.374043 7.942964 6.784939 9.695676 8.447726 9.474179 9.392429 8.899733 7.815421 8.937806 1.801114 0.000000 7.979094 9.212603 2.059626 3.809242 9.685160 6.228156 6.819274 6.651764 7.674491 5.754124 7.522950 6.970888 8.639417 8.522509 7.876716 6.629334 4.452392 8.260684 6.901494 7.437751 8.212712 4.619820 7.004648 5.993417 10.619518 10.111851 3.309193 1.097803 6.602449 9.261439 8.211491 6.240192 9.048316 7.883526 7.698492 3.911544 8.044151 6.427583 11.433012 10.203191 11.138896 11.049061 10.413783 9.424941 9.330116 1.816411 1.816751 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H20NO4(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.13778"
                                 y3="2.275969"
                                 z3="0.120863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.566556"
                                 y3="5.241599"
                                 z3="0.115591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.69896"
                                 y3="-2.500387"
                                 z3="2.188334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.205426"
                                 y3="-0.741287"
                                 z3="1.884562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.144097"
                                 y3="-0.389665"
                                 z3="0.151727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.485569"
                                 y3="0.016166"
                                 z3="-0.556298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.919644"
                                 y3="-0.123397"
                                 z3="-0.409359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.07195"
                                 y3="1.321622"
                                 z3="-0.417195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.726482"
                                 y3="1.0202"
                                 z3="-0.056278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.329733"
                                 y3="-1.149639"
                                 z3="-0.981908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.238141"
                                 y3="2.43765"
                                 z3="-0.06485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.624431"
                                 y3="-1.369542"
                                 z3="-0.558531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.784211"
                                 y3="-0.292156"
                                 z3="-0.026263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.104041"
                                 y3="0.958747"
                                 z3="0.131503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.994252"
                                 y3="-1.459248"
                                 z3="-0.379473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.468069"
                                 y3="1.585042"
                                 z3="-0.592693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.048211"
                                 y3="-1.958477"
                                 z3="-0.050727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.735732"
                                 y3="3.732943"
                                 z3="0.110681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.424185"
                                 y3="-1.445019"
                                 z3="-2.364419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.990108"
                                 y3="2.867026"
                                 z3="-0.425606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.11894"
                                 y3="3.946192"
                                 z3="-0.068983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.843653"
                                 y3="-3.0370"
                                 z3="-0.514746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.220067"
                                 y3="-2.521289"
                                 z3="-2.818827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.932081"
                                 y3="-3.318169"
                                 z3="-1.893247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.933403"
                                 y3="0.805866"
                                 z3="0.518853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.84266"
                                 y3="-1.683922"
                                 z3="-0.016063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.928153"
                                 y3="-1.657926"
                                 z3="1.407817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.637949"
                                 y3="-2.275726"
                                 z3="3.65817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.052399"
                                 y3="-2.264763"
                                 z3="-0.820271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.629431"
                                 y3="1.876409"
                                 z3="0.399794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.482768"
                                 y3="-2.427948"
                                 z3="-0.503476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.130743"
                                 y3="0.758617"
                                 z3="-0.864955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.076765"
                                 y3="4.560242"
                                 z3="0.381042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.877278"
                                 y3="-0.82832"
                                 z3="-3.085593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.061857"
                                 y3="3.049467"
                                 z3="-0.564986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.381817"
                                 y3="-3.643557"
                                 z3="0.218377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.282494"
                                 y3="-2.733246"
                                 z3="-3.891099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.548422"
                                 y3="-4.151808"
                                 z3="-2.243648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.992378"
                                 y3="0.529133"
                                 z3="0.616741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.596128"
                                 y3="1.224939"
                                 z3="1.485178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.85302"
                                 y3="1.590684"
                                 z3="-0.256287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.917888"
                                 y3="-1.538525"
                                 z3="0.158861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.714476"
                                 y3="-2.079854"
                                 z3="-1.040126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.478003"
                                 y3="-2.435868"
                                 z3="0.707759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.543185"
                                 y3="5.335707"
                                 z3="-0.019816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.992778"
                                 y3="-1.260207"
                                 z3="3.898231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.602751"
                                 y3="-2.399525"
                                 z3="4.015687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.301277"
                                 y3="-3.040734"
                                 z3="4.082351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 20 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25039999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H20NO4/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3/h4-13,25H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,28,23,24,19,22,15,20,12,16,14,18,13,21,10,17,7,8,9,11,6,27,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:48OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s1s8;s7;s5;s9s13;s12s13;s8;s10;s11;s10;s16;s2s18s20;s17;s19;s22s23;s5;s5;s3s4s17;s3;s12;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;s2;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1930393 0.1375420 0.1011134</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= 21736 NPrTT= 112276 LenC2= 18153 LenP2D= 55757.</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= 320 RedAO= T EigKep= 2.92D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 306 306 307 307 307 MxSgAt= 48 MxSgA2= 48.</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">-1241.93109091733</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.00048623319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069395315860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.97746507900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023021154187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.55514192897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.422323150031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.28777013603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.732628207059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.26288199216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024888143868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.28433670490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021454712736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30113002328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016793318383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30446188913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003331865853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30454686972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084980586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30456282627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015956548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30456864457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005818303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30479919816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230553589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30480830546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009107301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30479631292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011992539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30481206522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015752300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30481275149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000686265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30481277737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30481277894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30481277915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.30481277916</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">-1242.30481278</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.236309189590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.886480049259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.901249982585e+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">IVT=      330214 IEndB=      330214 NGot=   939524096 MDV=   939313243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313243 LenY=   939210402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523292 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 2.85D+03 4.75D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 6.92D+02 5.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.85D+00 1.74D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.01D-03 3.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.11D-07 2.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.78D-11 4.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 5.15D-15 3.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 710 with 147 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 335.40 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">466.790 -51.752 335.598 15.872 16.275 203.810</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1123.217 -219.408 728.186 48.402 45.367 374.757</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">PT9829S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T18:44:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.95087 -18.91371 -18.90658 -18.86218 -14.16410 -10.13139 -10.10474 -10.10399 -10.10077 -10.08552 -10.07554 -10.04891 -10.04879 -10.04509 -10.04113 -10.04000 -10.03961 -10.03723 -10.03655 -10.03572 -10.03163 -10.03045 -10.02540 -10.02439 -10.02439 -10.02182 -10.01960 -10.01714 -1.13851 -1.10891 -1.09650 -1.03016 -1.00147 -0.92348 -0.91195 -0.89578 -0.85882 -0.83050 -0.81138 -0.80792 -0.79999 -0.79753 -0.77597 -0.75434 -0.74893 -0.72171 -0.70300 -0.69152 -0.67726 -0.66340 -0.66098 -0.64356 -0.61948 -0.61042 -0.59560 -0.58360 -0.57543 -0.57364 -0.56063 -0.54509 -0.53815 -0.53719 -0.52962 -0.52315 -0.51964 -0.51705 -0.51464 -0.51028 -0.50419 -0.50078 -0.49774 -0.48761 -0.47842 -0.47799 -0.47755 -0.47378 -0.46713 -0.46364 -0.46045 -0.45429 -0.44717 -0.43942 -0.43323 -0.43088 -0.42625 -0.42054 -0.41841 -0.40633 -0.39839 -0.39675 -0.36214 -0.35611 -0.35178 -0.34281 -0.34120 -0.32568 -0.32427 -0.30129</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.23355 -0.19094 -0.16613 -0.15460 -0.15125 -0.14946 -0.10347 -0.10023 -0.07406 -0.05443 -0.04983 -0.04236 -0.02605 -0.02288 -0.01247 -0.01089 -0.00634 -0.00367 0.00231 0.00348 0.01156 0.01954 0.02694 0.02857 0.03612 0.03749 0.03835 0.03968 0.04417 0.05048 0.05334 0.05612 0.07112 0.07678 0.07940 0.07992 0.08198 0.09068 0.09302 0.09716 0.10035 0.10366 0.10704 0.11066 0.11398 0.11928 0.12891 0.13152 0.13319 0.13470 0.14392 0.14989 0.16117 0.16376 0.16557 0.16967 0.17262 0.18028 0.18510 0.18866 0.19308 0.19392 0.19916 0.20370 0.20510 0.21100 0.21478 0.22146 0.22344 0.22441 0.23302 0.23429 0.23972 0.24276 0.24555 0.25061 0.25483 0.25588 0.26262 0.26518 0.26815 0.27395 0.28209 0.28878 0.29019 0.29227 0.29799 0.30161 0.30277 0.30819 0.30965 0.31829 0.32432 0.33028 0.33838 0.34541 0.34817 0.35614 0.35731 0.36187 0.37711 0.38625 0.39376 0.40586 0.40852 0.41703 0.42062 0.43153 0.43646 0.44839 0.45245 0.46397 0.47672 0.48326 0.48589 0.50457 0.50816 0.51352 0.51519 0.52065 0.52825 0.54640 0.55485 0.56485 0.57450 0.59480 0.60148 0.60650 0.62141 0.62478 0.63867 0.64028 0.64954 0.66075 0.66740 0.67715 0.69700 0.72832 0.73604 0.73985 0.75035 0.76669 0.76835 0.78415 0.79035 0.81204 0.81517 0.83003 0.83204 0.83340 0.85235 0.87411 0.88308 0.89142 0.89935 0.90873 0.91731 0.92360 0.93337 0.93788 0.95712 0.96121 0.96399 0.97267 0.98788 0.99072 0.99994 1.00884 1.01460 1.03067 1.03745 1.03844 1.04314 1.05610 1.08825 1.11071 1.11661 1.13466 1.15389 1.16090 1.18156 1.21305 1.23485 1.24917 1.25169 1.28470 1.36242 1.37788 1.40353 1.45299 1.60148 1.61482 1.68535 1.69520 22.13027 22.30932 22.32368 22.38956 22.41345 22.41434 22.42328 22.44119 22.45940 22.46156 22.46652 22.47186 22.47720 22.51169 22.56783 22.57412 22.58812 22.60436 22.63742 22.64416 22.66134 22.67419 22.70360 31.42006 41.39551 41.41568 41.42687 41.48011</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.245290 -0.386751 -0.272357 -0.247369 -0.137885 0.279340 0.228166 0.212686 0.186810 0.195256 0.200327 -0.357872 0.434555 -0.514489 -0.371573 -0.314301 0.086382 -0.492703 -0.373811 -0.406708 0.323354 -0.329723 -0.220056 -0.216439 -0.637700 -0.634674 0.144804 -0.493353 0.267350 0.292527 0.262213 0.267646 0.305889 0.267022 0.248315 0.290838 0.255758 0.255649 0.243756 0.258194 0.256944 0.243698 0.255295 0.255968 0.383193 0.250211 0.250077 0.250836</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.245290 -0.003558 -0.272357 -0.247369 -0.137885 0.279340 0.228166 0.212686 0.186810 0.195256 0.200327 -0.090522 0.434555 -0.221963 -0.109360 -0.046655 0.086382 -0.186815 -0.106789 -0.158393 0.323354 -0.038886 0.035701 0.039210 0.121195 0.120286 0.144804 0.257771</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.12219135e+00 -4.26860630e-01 -4.20839833e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.66789574e+02 -5.17524473e+01 3.35598042e+02 1.58723048e+01 1.62754933e+01 2.03810121e+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">-5.6180 -0.0001 0.0003 0.0004 2.5811 5.0345 15.1010 38.8494 47.9580</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">15.0545 38.8400 47.9463 49.7282 63.5885 71.4561 84.4389 88.5137 102.9677 108.9800 120.8648 140.4496 156.0422 169.2017 170.3093 200.0647 201.3595 236.8868 252.7151 274.9041 279.5635 290.3921 294.8751 312.2933 339.3002 352.4644 374.7484 416.8248 432.0049 433.9635 447.0934 451.3007 462.5674 478.7692 487.5611 506.6577 573.8581 581.6311 588.7365 609.2095 616.5772 621.6459 649.0919 655.2636 681.7057 691.6136 705.5671 721.3680 736.8923 757.9237 761.8809 777.9724 793.2890 815.8391 826.6545 855.3546 861.9348 875.8657 891.7585 906.2659 916.4176 926.1487 947.7468 958.8972 974.1800 979.7032 983.1126 1014.7081 1039.4305 1052.6068 1060.8617 1092.4505 1100.2792 1113.9522 1118.0038 1118.1977 1132.0762 1148.8671 1152.3987 1161.3475 1177.2561 1183.7971 1195.7788 1205.7385 1232.3865 1241.1920 1262.9111 1272.9497 1279.8338 1290.6502 1350.2617 1365.4466 1372.5060 1382.9914 1409.6909 1423.0904 1425.0839 1434.2929 1435.4469 1454.2860 1455.8531 1460.0162 1470.0905 1471.6209 1479.9350 1485.5665 1487.2027 1498.0842 1505.0855 1517.0867 1522.9088 1550.0725 1567.5314 1572.2858 1589.6181 1605.6191 1624.6089 1660.4581 2979.5775 2985.1312 3014.0374 3059.2039 3064.8543 3120.1301 3128.1535 3137.6719 3140.8829 3141.2392 3155.4832 3158.2195 3164.5765 3169.8895 3170.0579 3184.8760 3188.1394 3195.6523 3197.1194 3574.0762</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">5.1532 5.1380 3.4067 4.9374 3.8140 2.4396 2.1997 2.0119 3.8021 3.9093 4.9059 1.6143 1.8155 1.9793 3.4700 2.4305 4.1888 4.3385 5.3721 5.0825 6.1213 5.0450 5.1161 5.0872 4.1157 5.3437 6.0243 4.2236 3.7938 1.1982 4.0911 2.7590 2.9731 6.7268 3.8635 4.0215 4.5503 5.5814 7.2671 6.5003 6.7896 4.6213 4.2593 4.2169 4.9255 6.3596 6.2157 3.4607 7.6296 2.9262 3.3476 5.5007 1.6613 1.5373 1.7107 5.5319 1.6510 1.5379 1.9721 5.9989 2.7567 6.6887 3.5399 1.3343 2.3573 1.3308 1.3980 1.3500 2.5734 1.6141 4.2929 1.2337 2.1170 1.2607 1.4484 2.1414 1.7998 1.3903 1.5361 1.6019 1.9023 1.0622 2.1882 1.7738 2.0331 2.3730 3.8316 1.5302 1.8738 2.0646 3.0636 2.3206 8.1316 3.2784 3.6787 1.7117 1.9888 1.6921 1.3403 1.0493 1.5092 1.0525 1.0401 2.8873 1.1447 2.2335 1.0538 3.5975 1.7771 3.8788 5.0373 4.7913 6.0663 7.3371 7.3887 7.1352 6.2303 7.3715 1.0367 1.0381 1.0295 1.1013 1.1029 1.1052 1.0984 1.0966 1.0883 1.0896 1.0909 1.0895 1.1054 1.0961 1.0955 1.0987 1.0949 1.0939 1.0917 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0007 0.0046 0.0046 0.0072 0.0091 0.0073 0.0092 0.0093 0.0238 0.0274 0.0422 0.0188 0.0260 0.0334 0.0593 0.0573 0.1001 0.1434 0.2021 0.2263 0.2819 0.2507 0.2621 0.2923 0.2792 0.3911 0.4985 0.4324 0.4172 0.1329 0.4818 0.3311 0.3748 0.9085 0.5411 0.6082 0.8829 1.1125 1.4841 1.4214 1.5208 1.0522 1.0573 1.0668 1.3486 1.7923 1.8231 1.0610 2.4409 0.9904 1.1449 1.9615 0.6160 0.6029 0.6888 2.3846 0.7227 0.6951 0.9240 2.9029 1.3640 3.3803 1.8734 0.7229 1.3181 0.7526 0.7961 0.8190 1.6381 1.0537 2.8466 0.8675 1.5100 0.9217 1.0667 1.5776 1.3590 1.0812 1.2019 1.2729 1.5534 0.8770 1.8435 1.5194 1.8193 2.1539 3.6006 1.4609 1.8084 2.0263 3.2910 2.5492 9.0252 3.6945 4.3072 2.0424 2.3797 2.0509 1.6272 1.3075 1.8846 1.3218 1.3244 3.6841 1.4771 2.9042 1.3733 4.7569 2.3719 5.2599 6.8832 6.7828 8.7823 10.6866 11.0003 10.8379 9.6885 11.9746 5.4227 5.4505 5.5103 6.0726 6.1038 6.3394 6.3329 6.3608 6.3255 6.3345 6.3999 6.4026 6.5224 6.4891 6.4862 6.5662 6.5570 6.5818 6.5746 8.0274</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1044 1.3173 1.5532 0.5161 1.3570 1.2308 0.1655 2.3657 1.3265 0.9174 1.0029 1.3231 0.5274 2.5270 4.1923 0.7628 0.2754 9.5889 0.9411 3.5641 22.2739 0.5743 4.1941 31.0435 3.5497 7.8049 3.0038 1.8924 0.0836 121.0555 3.7141 26.1383 0.5970 3.3946 6.9591 6.6378 16.0688 3.0339 12.0296 4.4308 4.7251 7.5608 10.8969 37.2572 19.4945 2.2434 28.0872 0.9684 1.3768 17.9132 23.8629 3.7404 29.6510 11.0957 20.6735 12.2489 41.8308 43.0458 16.6599 11.0333 10.6244 2.2333 10.4534 0.2588 26.8402 0.9058 5.3044 0.0676 9.9465 20.4009 133.2595 0.0101 139.0340 0.0775 30.0756 177.5384 30.1994 71.7541 70.2810 5.1622 55.7019 1.0828 27.6515 23.7580 17.1220 85.7229 325.8110 15.9765 10.9285 172.3057 99.8274 9.7878 14.4104 42.1734 214.1970 86.4469 188.2857 35.3845 5.9452 19.3667 21.3917 15.5882 0.1525 65.9925 3.8092 8.1098 36.8787 22.9149 268.1353 89.0154 73.9227 102.4095 38.0877 96.4589 176.9289 83.9351 1116.6426 174.4377 32.3651 77.2553 22.7936 9.0941 24.7559 15.6599 1.6764 24.1578 1.0653 4.1749 4.7643 0.7118 11.0562 3.1956 6.7562 5.3817 3.6765 3.4168 0.5703 213.8572</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.444</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
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                        id="a39"
                        x3="6.923759"
                        y3="1.466523"
                        z3="0.403926"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.460972"
                        y3="2.137095"
                        z3="1.177509"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.66944"
                        y3="2.237959"
                        z3="-0.605419"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.080706"
                        y3="-0.643673"
                        z3="0.290553"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.941882"
                        y3="-1.504027"
                        z3="-0.777939"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.752631"
                        y3="-1.592045"
                        z3="1.009294"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.08741"
                        y3="4.910735"
                        z3="-0.778453"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.786178"
                        y3="-0.850555"
                        z3="4.148459"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.276501"
                        y3="-1.794642"
                        z3="4.419728"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.891944"
                        y3="-2.599688"
                        z3="4.626681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25039999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H20NO4/c1-24(2)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27-3/h4-13,25H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,28,23,24,19,22,15,20,12,16,14,18,13,21,10,17,7,8,9,11,6,27,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:48OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s1s8;s7;s5;s9s13;s12s13;s8;s10;s11;s10;s16;s2s18s20;s17;s19;s22s23;s5;s5;s3s4s17;s3;s12;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s26;s26;s2;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
