<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100216</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3342"
                        y3="-0.2353"
                        z3="-2.4079"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1813"
                        y3="1.1081"
                        z3="2.9470"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.8303"
                        y3="-1.3776"
                        z3="1.5177"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.7638"
                        y3="-0.7544"
                        z3="0.5702"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.4648"
                        y3="-2.5502"
                        z3="-0.3739"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.5622"
                        y3="-0.9291"
                        z3="-0.5770"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.1051"
                        y3="1.6493"
                        z3="0.6818"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3524"
                        y3="1.2966"
                        z3="-0.6674"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0812"
                        y3="2.7356"
                        z3="0.7956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7549"
                        y3="0.7400"
                        z3="-0.6500"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2193"
                        y3="2.6127"
                        z3="-0.2180"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1555"
                        y3="-0.0307"
                        z3="0.4487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6282"
                        y3="0.3429"
                        z3="-1.3616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1741"
                        y3="-0.2720"
                        z3="1.5569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.2456"
                        y3="0.9005"
                        z3="1.8095"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7647"
                        y3="1.2073"
                        z3="-0.2784"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.0023"
                        y3="0.1398"
                        z3="-0.8221"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6415"
                        y3="0.9494"
                        z3="-1.7131"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.4330"
                        y3="-0.6003"
                        z3="0.4694"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0551"
                        y3="0.9514"
                        z3="0.2142"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.5291"
                        y3="-1.1585"
                        z3="-0.8916"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.5410"
                        y3="-0.3384"
                        z3="0.1411"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.8002"
                        y3="-1.3626"
                        z3="-0.3977"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.3139"
                        y3="-0.3834"
                        z3="-0.5903"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.9194"
                        y3="0.3920"
                        z3="-1.6792"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.7088"
                        y3="-2.1571"
                        z3="0.2404"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.1937"
                        y3="-2.7238"
                        z3="1.2227"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.6027"
                        y3="-0.1522"
                        z3="0.0129"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3713"
                        y3="2.2284"
                        z3="-1.2481"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.5459"
                        y3="3.6795"
                        z3="0.6430"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.4933"
                        y3="2.7573"
                        z3="1.8104"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.8832"
                        y3="2.9014"
                        z3="-1.2219"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0088"
                        y3="3.3291"
                        z3="0.0404"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.5631"
                        y3="-1.1507"
                        z3="1.3211"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.7026"
                        y3="-0.4634"
                        z3="2.4980"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3402"
                        y3="1.5417"
                        z3="-2.5729"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.6610"
                        y3="1.7439"
                        z3="0.6416"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.9612"
                        y3="-1.9851"
                        z3="-1.3058"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.5999"
                        y3="0.5602"
                        z3="-2.5096"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.5291"
                        y3="-2.3882"
                        z3="-0.4488"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.8461"
                        y3="-2.7393"
                        z3="1.1589"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.7081"
                        y3="-3.0972"
                        z3="0.3142"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.8724"
                        y3="-3.3497"
                        z3="2.0606"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.2805"
                        y3="-2.8090"
                        z3="1.1367"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.3795"
                        y3="0.0577"
                        z3="1.0637"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.7398"
                        y3="0.7844"
                        z3="-0.5367"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.5310"
                        y3="-0.7276"
                        z3="-0.0390"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 19 N 1 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2277999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19NO6/c1-25-15-4-3-12-14(21(15)26-2)9-18(23)22-6-5-11-7-16-17(28-10-27-16)8-13(11)20(24)19(12)22/h3-4,7-8,19H,5-6,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,18,25,11,9,20,21,14,26,16,10,17,12,24,22,23,15,8,13,19,7,2,1,6,3,4,5/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:47O1O1OOOONCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s8;s12;s2s7s14;s11;s13s16;s10;s3s12;s16;s17;s4s20;s5s21s22;s6s19;s18s24;s4s5;s3;s6;s8;s9;s9;s11;s11;s14;s14;s18;s20;s21;s25;s26;s26;s27;s27;s27;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-18549.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=000100216.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000100216</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 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 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="47">15.9949146 15.9949146 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 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="47">0 0 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 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 16 16 17 18 18 19 20 20 21 21 22 24 25 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 15 19 27 22 26 23 26 24 28 8 9 15 10 13 29 11 30 31 12 18 16 32 33 14 19 17 15 34 35 17 20 21 25 36 24 22 37 23 38 23 25 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.2311 1.2326 1.3642 1.4253 1.361 1.442 1.3611 1.442 1.3624 1.4263 1.4677 1.4648 1.3984 1.509 1.534 1.0981 1.529 1.0958 1.0955 1.4006 1.4 1.5087 1.0973 1.097 1.4998 1.3989 1.4901 1.5168 1.0959 1.0962 1.42 1.4047 1.4028 1.3946 1.0867 1.395 1.3802 1.0853 1.3789 1.0851 1.3741 1.3938 1.0867 1.096 1.0961 1.0957 1.0941 1.0935 1.0946 1.0946 1.0934</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="91">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 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 22 23 24 8 8 9 7 7 7 10 10 13 7 7 7 11 11 30 8 8 12 9 9 9 16 16 32 10 10 14 1 1 8 12 12 12 15 15 34 2 2 7 11 11 17 13 13 16 10 10 25 3 3 12 16 16 22 17 17 23 4 4 20 5 5 21 6 6 19 18 18 24 4 4 4 5 5 40 3 3 3 42 42 43 6 6 6 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">27 26 26 28 9 15 15 10 13 29 13 29 29 11 30 31 30 31 31 12 18 18 16 32 33 32 33 33 14 19 19 8 17 17 15 34 35 34 35 35 7 14 14 17 20 20 16 21 21 25 36 36 12 24 24 22 37 37 23 38 38 20 23 23 21 22 22 19 25 25 24 39 39 5 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">116.9617 101.008 101.0007 117.0188 117.2158 122.3094 120.1041 111.5774 111.4792 106.7133 111.7177 107.6434 107.4126 112.637 107.6048 109.7136 109.9097 109.6138 107.1995 118.5452 121.6446 119.7916 111.7463 110.9376 109.0912 108.6129 110.9533 105.3151 118.7509 119.7936 121.4074 121.5995 117.6406 120.6891 113.5305 109.5621 110.3019 108.3211 106.6862 108.2716 124.5543 119.7291 115.6681 121.4338 119.1915 119.3748 122.0904 117.0323 120.8699 120.1354 120.4472 119.4166 120.6204 119.2378 120.1409 118.3628 121.193 120.4441 117.7374 121.8305 120.4275 125.8181 112.3443 121.8375 125.8399 112.3494 121.8106 120.5895 119.327 120.0828 120.0473 119.5623 120.3886 113.2977 108.6855 108.6779 108.6809 108.6774 108.7343 112.3644 107.8754 110.0766 108.0522 110.4075 107.9097 110.6562 110.4753 108.2456 110.0899 108.6396 108.6705</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">27 27 19 19 19 26 26 22 22 22 26 26 23 23 23 28 28 24 24 24 9 9 9 15 15 15 8 8 8 15 15 15 8 8 9 9 7 7 13 13 29 29 7 7 10 10 29 29 7 7 7 30 30 30 31 31 31 8 8 18 18 8 8 12 12 9 9 32 32 33 33 10 10 10 19 19 19 10 10 14 14 1 1 8 8 12 12 34 34 35 35 11 11 20 20 11 11 17 17 13 13 16 16 10 10 36 36 3 3 12 12 16 16 37 37 17 17 38 38 4 4 20 20 6 6 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">19 19 27 27 27 22 22 26 26 26 23 23 26 26 26 24 24 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 16 16 16 16 16 16 14 14 14 14 14 14 19 19 19 19 17 17 17 17 15 15 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 25 25 25 25 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">12 24 42 43 44 20 23 5 40 41 21 22 4 40 41 19 25 45 46 47 10 13 29 10 13 29 11 30 31 11 30 31 2 14 2 14 12 18 12 18 12 18 1 17 1 17 1 17 16 32 33 16 32 33 16 32 33 14 19 14 19 25 36 25 36 17 20 17 20 17 20 15 34 35 15 34 35 3 24 3 24 16 21 16 21 2 7 2 7 2 7 13 21 13 21 22 37 22 37 23 38 23 38 24 39 24 39 6 25 6 25 4 23 4 23 5 22 5 22 5 21 5 21 18 39 18 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">119.9943 -59.6629 -25.4053 -144.4035 98.0871 179.9062 0.0023 0.0218 -120.8936 120.9273 179.9143 0.0369 -0.0363 120.8817 -120.9422 -90.0007 90.3007 60.1799 -62.0025 179.1227 151.0685 -83.2533 33.7422 -35.9224 89.7558 -153.2486 45.7501 -75.543 168.146 -127.421 111.2859 -5.0251 -175.2187 2.2319 -2.4059 175.0447 34.2181 -147.3501 -91.3282 87.1035 150.9811 -30.5871 -168.5375 14.5948 -42.937 140.1953 74.8921 -101.9755 45.9903 -75.3782 169.0472 165.9614 44.5929 -70.9816 -76.4618 162.1697 46.5952 0.1498 177.6637 -178.3118 -0.7979 -178.3756 1.3013 0.037 179.7138 -69.4179 110.5959 53.2864 -126.6999 168.5894 -11.3968 -34.575 86.6622 -154.2452 147.9528 -90.81 28.2827 -178.5835 1.0707 -1.1373 178.5168 -138.2882 40.7315 38.7003 -142.28 -149.1383 33.2794 88.9317 -88.6505 -27.43 154.9878 -0.0092 -178.9919 179.977 0.9943 179.5101 -0.3982 -0.4765 179.6153 -179.9371 0.836 -0.9047 179.8684 0.4567 179.9781 -179.2235 0.2979 -0.6171 179.0792 179.724 -0.5797 -179.9953 -0.0999 -0.0864 179.809 -179.5438 0.3227 -0.3056 179.5609 -0.0271 -179.9101 -179.9354 0.1816 179.5142 -0.0033 -0.1859 -179.7034</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">279</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 21321 NPrTT= 110391 LenC2= 17635 LenP2D= 54948.</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= 318 RedAO= T EigKep= 2.73D-04 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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 17 out of a maximum of 279</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="135">0.00097 0.00433 0.00724 0.00787 0.01038 0.01220 0.01308 0.01353 0.01393 0.01411 0.01479 0.01537 0.01663 0.01684 0.01899 0.02126 0.02157 0.02163 0.02165 0.02173 0.02185 0.02203 0.02225 0.02338 0.02343 0.02362 0.02487 0.02791 0.03179 0.03868 0.03995 0.04205 0.04648 0.05464 0.05713 0.06036 0.06358 0.06706 0.07131 0.07556 0.08780 0.09375 0.09432 0.09640 0.09979 0.10151 0.10253 0.10779 0.10873 0.11292 0.11611 0.11842 0.11881 0.13579 0.15101 0.15566 0.15951 0.15996 0.16002 0.16006 0.16067 0.16137 0.16187 0.16368 0.17115 0.19141 0.20893 0.21214 0.22360 0.22597 0.23165 0.23641 0.24023 0.24500 0.24538 0.24728 0.24970 0.24994 0.25012 0.25045 0.25539 0.26259 0.26895 0.28050 0.28759 0.29506 0.30012 0.30531 0.30857 0.30970 0.31881 0.33361 0.33927 0.34020 0.34026 0.34074 0.34110 0.34120 0.34155 0.34176 0.34218 0.34243 0.34295 0.34338 0.34433 0.34529 0.35116 0.35195 0.35292 0.35330 0.35392 0.35809 0.36600 0.38287 0.38943 0.39388 0.40641 0.41319 0.42213 0.42749 0.44315 0.44567 0.44683 0.45705 0.46364 0.46875 0.47851 0.48665 0.49609 0.50123 0.51147 0.53054 0.53450 0.86443 0.90574</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.80749975D-08.</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">0.00166661 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000049 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">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 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</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">0.000061 0.000009 0.008158 0.001666</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">-6.636097e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 16 16 17 18 18 19 20 20 21 21 22 24 25 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 15 19 27 22 26 23 26 24 28 8 9 15 10 13 29 11 30 31 12 18 16 32 33 14 19 17 15 34 35 17 20 21 25 36 24 22 37 23 38 23 25 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.2643 1.2682 1.4158 1.4835 1.4069 1.4949 1.4173 1.4848 1.4144 1.4827 1.4799 1.4722 1.3948 1.5191 1.5721 1.1072 1.5511 1.1092 1.1036 1.4152 1.4095 1.5214 1.1078 1.1046 1.5159 1.4143 1.5029 1.5332 1.1113 1.1 1.4358 1.4239 1.4351 1.4107 1.0955 1.4253 1.3952 1.0932 1.3858 1.0926 1.4126 1.4107 1.0941 1.1027 1.1033 1.1062 1.1006 1.1046 1.1046 1.1065 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 22 23 24 8 8 9 7 7 7 10 10 13 7 7 7 11 11 30 8 8 12 9 9 9 16 16 32 10 10 14 1 1 8 12 12 12 15 15 34 2 2 7 11 11 17 13 13 16 10 10 25 3 3 12 16 16 22 17 17 23 4 4 20 5 5 21 6 6 19 18 18 24 4 4 4 5 5 40 3 3 3 42 42 43 6 6 6 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">27 26 26 28 9 15 15 10 13 29 13 29 29 11 30 31 30 31 31 12 18 18 16 32 33 32 33 33 14 19 19 8 17 17 15 34 35 34 35 35 7 14 14 17 20 20 16 21 21 25 36 36 12 24 24 22 37 37 23 38 38 20 23 23 21 22 22 19 25 25 24 39 39 5 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">114.4316 105.6036 105.6958 114.8494 118.2884 121.5593 119.8142 111.2184 109.7757 108.0029 111.9737 108.4852 107.2141 111.8267 110.2373 106.5714 108.9738 111.2659 107.8789 117.3071 122.0967 120.5848 113.781 109.5886 107.4187 110.1 109.7985 105.8182 118.5856 119.4341 121.9793 119.3587 120.783 119.7835 113.0614 109.9061 111.5777 107.4862 107.8903 106.6318 122.0763 122.3096 115.614 122.6588 117.6176 119.6936 125.1858 114.3475 120.4508 120.0181 120.124 119.8577 118.6178 121.3797 119.9624 118.5122 120.7556 120.7322 118.2018 119.0194 122.7782 127.511 110.7836 121.702 128.2548 110.3184 121.4266 121.8648 118.1745 119.8954 120.0286 121.7018 118.2661 107.571 108.6831 108.6499 109.2536 109.3446 113.1832 110.1556 105.357 110.7276 110.0146 109.8233 110.6855 111.0177 109.9673 105.3544 109.8638 110.6489 109.9053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">27 27 19 19 19 26 26 22 22 22 26 26 23 23 23 28 28 24 24 24 9 9 9 15 15 15 8 8 8 15 15 15 8 8 9 9 7 7 13 13 29 29 7 7 10 10 29 29 7 7 7 30 30 30 31 31 31 8 8 18 18 8 8 12 12 9 9 32 32 33 33 10 10 10 19 19 19 10 10 14 14 1 1 8 8 12 12 34 34 35 35 11 11 20 20 11 11 17 17 13 13 16 16 10 10 36 36 3 3 12 12 16 16 37 37 17 17 38 38 4 4 20 20 6 6 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">19 19 27 27 27 22 22 26 26 26 23 23 26 26 26 24 24 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 16 16 16 16 16 16 14 14 14 14 14 14 19 19 19 19 17 17 17 17 15 15 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 25 25 25 25 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">12 24 42 43 44 20 23 5 40 41 21 22 4 40 41 19 25 45 46 47 10 13 29 10 13 29 11 30 31 11 30 31 2 14 2 14 12 18 12 18 12 18 1 17 1 17 1 17 16 32 33 16 32 33 16 32 33 14 19 14 19 25 36 25 36 17 20 17 20 17 20 15 34 35 15 34 35 3 24 3 24 16 21 16 21 2 7 2 7 2 7 13 21 13 21 22 37 22 37 23 38 23 38 24 39 24 39 6 25 6 25 4 23 4 23 5 22 5 22 5 21 5 21 18 39 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">115.6534 -66.6523 -62.5583 178.8286 59.1195 -179.6837 0.9813 -1.6037 -119.7814 116.6641 179.104 -1.0574 1.628 119.4368 -116.1908 -63.835 119.1083 57.3392 -64.4556 177.1581 145.6765 -89.842 26.743 -41.0159 83.4656 -159.9495 37.2291 -84.1666 159.0198 -136.1989 102.4054 -14.4082 -174.5478 5.376 -1.3404 178.5833 37.4792 -143.7447 -85.7527 93.0234 156.1235 -25.1004 -139.9667 36.9134 -15.9242 160.9559 102.9534 -80.1665 51.2352 -72.505 172.9829 173.3579 49.6177 -64.8944 -67.8143 168.4456 53.9335 -0.1742 179.4842 -178.9698 0.6885 179.508 -0.3313 -1.7553 178.4055 -65.5775 116.4235 57.8849 -120.1141 174.0041 -3.9949 -35.7774 84.3214 -157.6081 144.5733 -95.3278 22.7427 179.4934 1.7655 -0.8603 -178.5882 -163.8433 14.7037 19.3219 -162.1311 -146.9325 33.1439 91.594 -88.3295 -23.0533 157.0232 1.3112 -177.1532 179.2702 0.8058 178.2915 -1.6914 0.2307 -179.7522 -179.8021 -0.0838 -1.1796 178.5386 0.3413 -178.9752 -179.819 0.8645 2.162 179.1692 179.8258 -3.1671 179.8356 -0.8951 -0.1814 179.0878 -179.6438 0.5335 0.6493 -179.1734 0.0448 179.8963 -179.3352 0.5163 179.2233 -1.4369 2.1067</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.3342"
                                 y3="-0.2353"
                                 z3="-2.4079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1813"
                                 y3="1.1081"
                                 z3="2.9470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.8303"
                                 y3="-1.3776"
                                 z3="1.5177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.7638"
                                 y3="-0.7544"
                                 z3="0.5702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.4648"
                                 y3="-2.5502"
                                 z3="-0.3739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.5622"
                                 y3="-0.9291"
                                 z3="-0.5770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.1051"
                                 y3="1.6493"
                                 z3="0.6818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3524"
                                 y3="1.2966"
                                 z3="-0.6674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0812"
                                 y3="2.7356"
                                 z3="0.7956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7549"
                                 y3="0.7400"
                                 z3="-0.6500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2193"
                                 y3="2.6127"
                                 z3="-0.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1555"
                                 y3="-0.0307"
                                 z3="0.4487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6282"
                                 y3="0.3429"
                                 z3="-1.3616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.1741"
                                 y3="-0.2720"
                                 z3="1.5569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.2456"
                                 y3="0.9005"
                                 z3="1.8095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7647"
                                 y3="1.2073"
                                 z3="-0.2784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0023"
                                 y3="0.1398"
                                 z3="-0.8221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.6415"
                                 y3="0.9494"
                                 z3="-1.7131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.4330"
                                 y3="-0.6003"
                                 z3="0.4694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0551"
                                 y3="0.9514"
                                 z3="0.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.5291"
                                 y3="-1.1585"
                                 z3="-0.8916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.5410"
                                 y3="-0.3384"
                                 z3="0.1411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.8002"
                                 y3="-1.3626"
                                 z3="-0.3977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.3139"
                                 y3="-0.3834"
                                 z3="-0.5903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.9194"
                                 y3="0.3920"
                                 z3="-1.6792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.7088"
                                 y3="-2.1571"
                                 z3="0.2404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.1937"
                                 y3="-2.7238"
                                 z3="1.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.6027"
                                 y3="-0.1522"
                                 z3="0.0129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.3713"
                                 y3="2.2284"
                                 z3="-1.2481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.5459"
                                 y3="3.6795"
                                 z3="0.6430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.4933"
                                 y3="2.7573"
                                 z3="1.8104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.8832"
                                 y3="2.9014"
                                 z3="-1.2219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.0088"
                                 y3="3.3291"
                                 z3="0.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.5631"
                                 y3="-1.1507"
                                 z3="1.3211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.7026"
                                 y3="-0.4634"
                                 z3="2.4980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.3402"
                                 y3="1.5417"
                                 z3="-2.5729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.6610"
                                 y3="1.7439"
                                 z3="0.6416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.9612"
                                 y3="-1.9851"
                                 z3="-1.3058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.5999"
                                 y3="0.5602"
                                 z3="-2.5096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.5291"
                                 y3="-2.3882"
                                 z3="-0.4488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.8461"
                                 y3="-2.7393"
                                 z3="1.1589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.7081"
                                 y3="-3.0972"
                                 z3="0.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.8724"
                                 y3="-3.3497"
                                 z3="2.0606">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.2805"
                                 y3="-2.8090"
                                 z3="1.1367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.3795"
                                 y3="0.0577"
                                 z3="1.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.7398"
                                 y3="0.7844"
                                 z3="-0.5367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.5310"
                                 y3="-0.7276"
                                 z3="-0.0390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 1 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO6/c1-25-15-4-3-12-14(21(15)26-2)9-18(23)22-6-5-11-7-16-17(28-10-27-16)8-13(11)20(24)19(12)22/h3-4,7-8,19H,5-6,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,18,25,11,9,20,21,14,26,16,10,17,12,24,22,23,15,8,13,19,7,2,1,6,3,4,5/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:47O1O1OOOONCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s8;s12;s2s7s14;s11;s13s16;s10;s3s12;s16;s17;s4s20;s5s21s22;s6s19;s18s24;s4s5;s3;s6;s8;s9;s9;s11;s11;s14;s14;s18;s20;s21;s25;s26;s26;s27;s27;s27;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>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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="318">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="318">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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</array>
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                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6725</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.8713 -144.9963 -182.2249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9776 -0.3970 -12.4182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.1596 7.0345 -30.1941 2.9776 -0.3970 -12.4182</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.3414 8.6161 -40.8199 -32.7623 -38.6290 12.1823 -0.5063 -5.1413 6.8412 -13.3265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10262.9461 -2025.0669 -1717.9684 486.5185 95.3336 -63.7402 -16.9370 -38.3257 -65.2176 -2098.6558 -2258.5738 -591.7603 -100.6548 -10.6390 48.9219</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-0.202528"
                                 y3="-1.051282"
                                 z3="-1.748216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.055296"
                                 y3="1.099173"
                                 z3="3.047393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="4.182065"
                                 y3="-1.185582"
                                 z3="1.480846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.167046"
                                 y3="-0.468951"
                                 z3="0.269441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-5.017283"
                                 y3="-2.433619"
                                 z3="-0.503631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="5.824264"
                                 y3="-0.598569"
                                 z3="-0.848171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.030426"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
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                                 z3="0.913884">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.145781">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.065513"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.658553"
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                                 z3="-1.087848">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-2.106112"
                                 y3="-0.025814"
                                 z3="-0.68659">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="3.658742"
                                 y3="-0.496213"
                                 z3="0.360402">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a20"
                                 x3="-4.182302"
                                 y3="1.063506"
                                 z3="0.098918">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-2.797437"
                                 y3="-1.276976"
                                 z3="-0.813353">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-4.821447"
                                 y3="-0.171591"
                                 z3="-0.014001">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-4.138875"
                                 y3="-1.321871"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="4.472129"
                                 y3="-0.191046"
                                 z3="-0.769566">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.913813"
                                 y3="0.481764"
                                 z3="-1.876651">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-6.324063"
                                 y3="-1.928775"
                                 z3="-0.011596">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="4.572763"
                                 y3="-2.590684"
                                 z3="1.209183">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="6.715522"
                                 y3="-0.00142"
                                 z3="0.175314">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="0.167175"
                                 y3="1.926072"
                                 z3="-1.298208">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-0.496333"
                                 y3="3.567922"
                                 z3="0.831852">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-1.408587"
                                 y3="2.49724"
                                 z3="1.937001">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-1.735557"
                                 y3="2.808485"
                                 z3="-1.135745">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-2.885409"
                                 y3="3.278147"
                                 z3="0.117941">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="0.819188"
                                 y3="-1.258072"
                                 z3="1.412786">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="2.000742"
                                 y3="-0.512609"
                                 z3="2.50497">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="2.132557"
                                 y3="1.410841"
                                 z3="-2.709267">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a37"
                                 x3="-4.729655"
                                 y3="1.94679"
                                 z3="0.438338">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.25132"
                                 y3="-2.149566"
                                 z3="-1.179672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.556182"
                                 y3="0.681278"
                                 z3="-2.739585">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a40"
                                 x3="-7.083762"
                                 y3="-2.056904"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-6.583843"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="3.687122"
                                 y3="-3.18117"
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                                 id="a43"
                                 x3="4.973337"
                                 y3="-2.971071"
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                                 x3="5.340717"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.353492"
                                 y3="-0.224621"
                                 z3="1.194706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.777549"
                                 y3="1.093724"
                                 z3="0.029741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.702138"
                                 y3="-0.458547"
                                 z3="0.005065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 1 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO6/c1-25-15-4-3-12-14(21(15)26-2)9-18(23)22-6-5-11-7-16-17(28-10-27-16)8-13(11)20(24)19(12)22/h3-4,7-8,19H,5-6,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,18,25,11,9,20,21,14,26,16,10,17,12,24,22,23,15,8,13,19,7,2,1,6,3,4,5/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:47O1O1OOOONCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s8;s12;s2s7s14;s11;s13s16;s10;s3s12;s16;s17;s4s20;s5s21s22;s6s19;s18s24;s4s5;s3;s6;s8;s9;s9;s11;s11;s14;s14;s18;s20;s21;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.262015 0.000000 5.446975 4.970352 0.000000 6.323411 6.992393 10.444384 0.000000 5.161561 7.128916 9.493353 2.404063 0.000000 6.110421 7.165106 2.909592 12.043976 11.001147 0.000000 3.571308 2.330810 5.045097 6.460734 6.470338 6.419734 0.000000 2.453392 3.677589 4.938865 6.724782 6.382223 5.754453 1.479888 0.000000 4.577614 2.807742 6.437431 6.032963 6.580435 7.737740 1.472221 2.534272 0.000000 2.798785 4.155994 3.728188 8.077134 7.455413 4.235716 2.474883 1.519107 3.762587 0.000000 4.358676 4.121722 7.497985 5.031697 5.735518 8.574056 2.504273 2.889174 1.551094 4.372892 0.000000 3.450099 3.669762 2.433701 8.489762 7.755131 3.764706 2.835905 2.506559 4.276926 1.415163 5.168585 0.000000 1.264319 4.357394 5.591483 5.686956 4.990605 6.508394 2.497203 1.572134 3.346661 2.562530 3.123386 3.321744 0.000000 3.777937 2.457117 2.895674 7.697911 7.082380 5.044824 2.478921 2.837468 3.854284 2.520657 4.872043 1.515945 3.397495 0.000000 4.116777 1.268213 4.264284 6.907151 6.767073 6.201928 1.394824 2.509244 2.480909 2.914468 3.684309 2.543519 3.273941 1.533153 0.000000 3.724207 4.354133 7.560987 3.768009 4.219622 8.821820 2.962799 3.145837 2.573671 4.628479 1.521415 5.293950 2.609038 4.830254 3.875225 0.000000 2.408790 4.458689 6.751594 4.195419 3.782315 7.952674 2.947022 2.660398 3.254722 3.936417 2.594939 4.549695 1.502927 4.205114 3.697046 1.435772 0.000000 3.381875 5.503648 4.243068 9.086323 8.386635 3.720900 3.721073 2.563194 4.819290 1.409534 5.253517 2.453436 3.448716 3.826331 4.289083 5.607385 4.898755 0.000000 4.434386 4.769696 1.415801 9.826247 8.931601 2.482058 4.209657 3.813676 5.616675 2.443379 6.547500 1.414308 4.573233 2.563075 3.794523 6.692888 5.878011 2.827473 0.000000 4.870610 5.162558 8.771018 2.513307 3.645565 10.187778 4.224803 4.559341 3.616499 6.026412 2.520025 6.598651 3.888427 5.960071 4.948530 1.423861 2.472692 7.023490 7.998942 0.000000 2.767392 5.356261 7.347459 3.630374 2.522195 8.648420 4.216660 3.903242 4.595163 4.956550 3.903979 5.389226 2.469121 4.940581 4.685721 2.491844 1.435063 5.874940 6.608293 2.868440 0.000000 5.011564 5.896574 9.182917 1.406911 2.322684 10.686875 5.129528 5.322425 4.799088 6.681101 3.799658 7.146288 4.300267 6.442151 5.664511 2.422960 2.801190 7.683415 8.494654 1.395250 2.440790 0.000000 4.147993 5.984455 8.547303 2.320654 1.417329 9.996574 5.127703 5.059287 5.196324 6.233172 4.338106 6.629140 3.748691 6.004931 5.556009 2.817769 2.420635 7.192165 7.884894 2.452309 1.385796 1.412648 0.000000 4.852853 5.978483 2.477417 10.693400 9.754424 1.414398 5.042257 4.340296 6.366676 2.821861 7.165614 2.458735 5.141870 3.864227 4.930237 7.414824 6.580840 2.443782 1.425326 8.787909 7.350357 9.324259 8.690158 0.000000 4.394427 6.286140 3.758296 10.350521 9.494689 2.423781 4.846509 3.851359 6.033311 2.442658 6.610790 2.835595 4.673111 4.350969 5.128060 6.944278 6.157384 1.410746 2.454772 8.353943 7.018878 8.955506 8.371494 1.410683 0.000000 6.423319 7.695589 10.637596 1.494899 1.484803 12.249537 7.204376 7.312319 7.037910 8.522991 6.106461 8.844428 6.057667 8.062281 7.525211 4.682294 4.676321 9.503655 10.091928 3.681453 3.674881 2.312045 2.313459 10.961386 10.681911 0.000000 5.824034 6.115682 1.483495 10.987646 9.743068 3.125297 6.170689 5.898396 7.614649 4.680527 8.536016 3.484866 6.243006 3.897506 5.395998 8.393381 7.401344 5.049430 2.437760 9.551804 7.754762 9.777493 8.961975 3.111887 4.404149 10.984955 0.000000 7.256830 7.336126 3.086269 12.891392 12.001469 1.482717 6.933558 6.532388 8.175201 5.059482 9.205825 4.409488 7.481836 5.495821 6.560088 9.595020 8.863673 4.703161 3.102093 10.949998 9.648880 11.539776 10.953354 2.441632 3.506223 13.182579 3.516331 0.000000 3.033781 4.424989 5.790067 6.950972 6.820327 6.211200 2.104437 1.107158 2.588540 2.144761 2.640101 3.383150 2.174314 3.876111 3.374274 3.246939 3.058067 2.667814 4.561742 4.649079 4.391301 5.561989 5.457078 4.826415 4.056836 7.658419 6.789500 6.983362 0.000000 5.299068 3.362683 6.701075 6.983526 7.631579 7.754487 2.127817 3.007526 1.109236 4.016383 2.180622 4.612732 4.120374 4.413782 3.096519 3.509521 4.220426 4.868911 5.831304 4.516156 5.610243 5.779796 6.234500 6.432728 6.025756 8.055279 7.985396 8.073543 2.770031 0.000000 5.256179 2.308791 6.710190 5.849955 6.579722 8.345978 2.076557 3.403338 1.103579 4.538269 2.205783 4.772726 4.040443 4.016343 2.501293 2.914300 3.706153 5.716523 6.092968 3.623208 4.872172 4.751492 5.275063 7.009651 6.850841 6.895545 7.886269 8.680322 3.643602 1.788833 0.000000 4.197988 4.860817 7.603774 5.688077 6.216827 8.297085 2.863536 2.744762 2.187549 4.150820 1.107825 5.195891 3.077790 5.220770 4.214724 2.168048 2.893493 4.761175 6.500612 3.248985 4.233500 4.434171 4.825045 6.904104 6.154507 6.690270 8.628130 9.001954 2.103672 2.446193 3.105728 0.000000 5.424422 4.688002 8.469450 4.983255 6.128255 9.582312 3.426130 3.965085 2.156787 5.420754 1.104572 6.186540 4.201410 5.808412 4.494392 2.161760 3.488658 6.265380 7.558472 2.566501 4.650183 3.958073 4.803666 8.182686 7.617583 6.241246 9.552922 10.145774 3.626549 2.510244 2.469777 1.764786 0.000000 3.328453 2.968514 3.364347 7.123020 6.254515 5.531515 2.954452 3.126581 4.283217 2.998535 5.036672 2.163364 3.136585 1.111263 2.146934 4.649949 3.805683 4.276517 3.122660 5.668410 4.246885 5.918862 5.303350 4.386933 4.839848 7.314694 3.988312 6.154450 4.232421 5.035702 4.397744 5.436784 5.998162 0.000000 4.820183 2.583956 2.501977 8.468309 7.873667 5.086282 3.350083 3.883217 4.599950 3.418866 5.768601 2.175915 4.491358 1.100000 2.143993 5.774286 5.223914 4.607116 2.710794 6.819330 5.883710 7.280369 6.869575 4.115063 4.883361 8.811414 3.551443 5.283725 4.875787 5.068081 4.583155 6.184206 6.628893 1.773316 0.000000 3.526796 6.127910 5.338441 9.016081 8.412188 4.596750 4.082143 2.787276 4.934280 2.176465 5.098401 3.445188 3.553166 4.696310 4.925712 5.524515 4.911366 1.095546 3.922877 6.919826 5.926524 7.624088 7.198599 3.435416 2.174697 9.483927 6.109097 5.596326 2.473717 4.909540 5.942034 4.403600 6.054744 5.083243 5.559254 0.000000 5.853575 5.515558 9.503544 2.816101 4.489768 10.932482 4.731452 5.234376 3.809374 6.733414 2.719244 7.323791 4.794580 6.656413 5.476213 2.194150 3.469814 7.715893 8.737250 1.093157 3.961423 2.168081 3.443172 9.523771 9.067249 4.214805 10.378722 11.612785 5.195668 4.550158 3.684899 3.490684 2.297043 6.481539 7.457739 7.568660 0.000000 2.393119 5.808861 7.028234 4.500811 2.861514 8.229857 4.683279 4.153430 5.325108 4.917423 4.776250 5.259157 2.617631 4.939874 5.022131 3.472782 2.185071 5.734055 6.327262 3.960721 1.092632 3.446262 2.180315 7.014896 6.739329 4.242685 7.243572 9.319591 4.740675 6.309983 5.658326 4.984998 5.616577 4.116263 5.859714 5.851029 5.053734 0.000000 5.160416 7.343142 4.630030 11.196646 10.312773 2.612181 5.821143 4.752147 6.920498 3.445087 7.405915 3.929402 5.522012 5.444973 6.189721 7.785217 7.007206 2.193068 3.435375 9.195885 7.849894 9.802862 9.207316 2.156152 1.094121 11.516685 5.128234 3.691269 4.784398 6.827575 7.794013 6.832518 8.383703 5.913407 5.954914 2.531233 9.895832 7.535854 0.000000 7.018604 8.702493 11.527476 2.122917 2.121413 12.990233 8.047540 8.036605 7.838868 9.258548 6.767301 9.679156 6.730269 8.995060 8.472305 5.378000 5.377295 10.142343 10.917183 4.354815 4.356724 3.048128 3.053342 11.705598 11.337970 1.102705 11.840541 13.985618 8.287816 8.814620 7.774436 7.237934 6.850730 8.245816 9.789756 10.030410 4.806886 4.848179 12.113873 0.000000 7.058856 7.817521 10.853148 2.122948 2.123032 12.669771 7.646903 7.897117 7.511111 9.056148 6.745714 9.223560 6.692496 8.298344 7.785902 5.344453 5.339002 10.124694 10.441508 4.330610 4.328238 3.025916 3.031313 11.410208 11.252975 1.103319 11.161092 13.542675 8.344382 8.555789 7.225469 7.439808 6.860834 7.512880 8.938987 10.201386 4.790771 4.827466 12.137669 1.841515 0.000000 5.169354 6.007308 2.134313 10.240544 8.849785 3.784436 5.974543 5.629948 7.433889 4.563914 8.210771 3.443512 5.702765 3.703030 5.235390 7.883785 6.786834 5.043286 2.740411 8.977751 6.974175 9.072140 8.160781 3.517371 4.606922 10.131056 1.106182 4.451864 6.583470 7.940867 7.698641 8.334208 9.249077 3.489697 3.537633 6.048895 9.867059 6.378747 5.383301 10.963374 10.297460 0.000000 6.764449 6.445119 2.068043 11.573549 10.353841 3.925358 6.852324 6.758195 8.256041 5.609237 9.268769 4.316403 7.117928 4.463200 5.913153 9.119616 8.179387 6.064984 3.330995 10.215481 8.491297 10.416614 9.626355 4.070435 5.417374 11.551543 1.100573 3.974582 7.684262 8.628011 8.407235 9.448893 10.246318 4.555355 3.872804 7.140832 11.013685 8.001948 6.126190 12.449113 11.634624 1.807833 0.000000 6.158489 6.986682 2.140312 11.711072 10.400771 2.446841 6.783659 6.322864 8.232673 4.968205 9.094338 3.972830 6.694767 4.697991 6.169582 9.002464 7.967974 5.027669 2.722812 10.221545 8.342112 10.465728 9.611165 2.853460 4.125430 11.694078 1.104633 2.982072 7.108045 8.528805 8.615218 9.062712 10.136235 4.830871 4.475347 6.036969 11.064398 7.773292 4.645976 12.497398 11.937145 1.809036 1.813934 0.000000 7.233641 6.697175 2.391739 12.557057 11.707200 2.143191 6.625845 6.431130 7.881193 5.032396 9.018635 4.122128 7.375732 4.955006 6.049968 9.367471 8.668547 4.985471 2.833991 10.670659 9.427579 11.240242 10.679880 2.720114 3.985504 12.848334 2.961327 1.104556 7.007897 7.838057 8.258898 8.947818 9.939120 5.634190 4.554795 5.977628 11.319155 9.131587 4.419234 13.707589 13.128879 3.991592 3.222064 2.729332 0.000000 7.515561 7.368511 3.746662 13.040780 12.322528 2.131511 6.857804 6.490348 7.972788 5.077953 9.026126 4.628127 7.609793 5.764858 6.616042 9.582923 8.982535 4.616858 3.516276 10.960111 9.900070 11.667889 11.191587 2.757623 3.494254 13.445797 4.452755 1.106517 6.793622 7.724921 8.521756 8.761949 9.907182 6.553306 5.614708 5.401730 11.546014 9.669648 3.574039 14.239092 13.850852 5.347626 4.931566 4.016197 1.809696 0.000000 8.118440 8.375944 3.885540 13.871707 12.881900 2.067373 8.009977 7.563502 9.267950 6.069627 10.276708 5.418597 8.440571 6.484449 7.613269 10.628486 9.842125 5.625863 4.059154 11.981876 10.563177 12.526886 11.881883 3.332352 4.333180 14.103055 3.973524 1.100619 8.010031 9.171202 9.771099 10.052116 11.228169 7.070779 6.225621 6.471665 12.669761 10.165357 4.327742 14.893843 14.452764 4.934433 4.290400 3.238791 1.813508 1.806936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4165006 0.0870883 0.0844282</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= 301 302 303 303 303 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 21321 NPrTT= 110391 LenC2= 17378 LenP2D= 54016.</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= 318 RedAO= T EigKep= 3.02D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 299 299 299 299 299 MxSgAt= 47 MxSgA2= 47.</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">-1315.57858778524</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.47221122803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.106376557209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.83310402802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.360892799995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.91899578868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085891760652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.98727552758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068279738903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99617921759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008903690010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99718871723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001009499644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99728126800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092550768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99730835258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027084579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99774485447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436501886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99775696959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012115121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99774922139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007748195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99775861598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009394590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99775893796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99775894568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99775894610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99775894616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.99775894621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1315.99775895</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.311961692247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.359998504287e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.089400303636e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      325832 IEndB=      325832 NGot=   939524096 MDV=   939316347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316347 LenY=   939214782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.13312930e-01 3.70179745e-01 -5.00437359e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 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 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">0.023614609 -0.022686718 -0.037746695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020704982 0.016203060 0.040924839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006922801 0.008146964 0.032496973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016728566 -0.000220646 0.007128194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007040246 -0.020031970 -0.001212715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017684880 -0.033899576 -0.010758140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001786026 -0.003697829 0.012252050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004398101 0.005890869 0.011088802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006904927 0.006066615 0.003138727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001678222 0.002234593 -0.002637359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003436706 -0.003180590 -0.008296339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008752916 -0.001857913 0.003316064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025220683 0.012440366 0.012189060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010044178 0.003269234 0.000883958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010075602 -0.011171403 -0.038106756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001285015 0.003441126 0.004338277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008463384 0.012851291 0.011021686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004991342 0.005612191 -0.005803386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004545899 0.005744820 -0.008433953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483861 0.009721547 0.000307545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115720 -0.008790030 -0.003069933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014235340 0.041512790 0.003249814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044426439 0.006965385 -0.018005856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008974869 0.016966465 -0.012581601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655744 0.005228122 -0.010212576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056344313 -0.050033079 0.013385509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009056390 -0.023372534 0.002955267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012262384 0.007485188 0.008153673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569036 0.004816267 -0.006655073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001347696 0.010120321 -0.001145408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002236168 -0.004890175 0.005927314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004152570 0.003353207 -0.005639118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155625 0.002380575 0.002681034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005626585 -0.007267035 0.000927977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725235 -0.003858931 0.002775758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002806877 0.002810069 -0.004282354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003024520 0.004377631 0.001778652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004317520 -0.002142392 -0.003467372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005552304 -0.001076511 -0.002793927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004433441 -0.000117973 -0.005414095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000542698 -0.002580933 0.006385587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754852 -0.001117568 -0.006894754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003464307 -0.002145380 0.006690445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006325722 -0.002217393 -0.005028986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000996516 0.004017696 0.008544389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001714039 0.009233064 -0.002596182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003282070 -0.004532875 -0.001759021</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056344313</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013401372</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03515853951</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03520774890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049209385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03520651667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001232225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03520820163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001684955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03520825196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03520828110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03520828402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03520828405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03520828403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1316.03520828</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.309922200396e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.254467569468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.038110652952e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      325832 IEndB=      325832 NGot=   939524096 MDV=   939316347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316347 LenY=   939214782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="318">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="318">-18.831279 -18.824649 -18.782631 -18.781243 -18.761251 -18.728402 -14.037746 -10.032190 -9.997417 -9.996924 -9.991614 -9.985089 -9.965578 -9.961413 -9.961047 -9.944851 -9.942374 -9.940948 -9.939478 -9.935265 -9.930965 -9.926950 -9.925865 -9.921940 -9.920354 -9.910226 -9.908459 -9.907571 -1.046308 -0.964637 -0.963202 -0.959164 -0.944601 -0.943823 -0.869180 -0.809408 -0.787606 -0.742638 -0.722080 -0.715147 -0.707401 -0.684510 -0.669381 -0.653722 -0.637367 -0.621066 -0.610301 -0.606012 -0.582059 -0.562409 -0.545720 -0.539537 -0.531530 -0.496386 -0.487123 -0.477324 -0.476155 -0.470046 -0.464893 -0.450270 -0.438810 -0.433559 -0.428916 -0.420982 -0.412978 -0.411642 -0.406290 -0.403121 -0.399908 -0.396699 -0.389033 -0.381965 -0.379084 -0.376743 -0.371370 -0.366191 -0.359353 -0.350331 -0.348372 -0.342803 -0.337742 -0.333370 -0.331041 -0.330643 -0.322983 -0.322100 -0.316945 -0.303126 -0.296738 -0.286182 -0.280665 -0.251520 -0.237974 -0.231407 -0.225624 -0.212735 -0.203080 -0.201213 -0.196775 -0.194722 -0.100927 -0.051291 -0.039903 -0.039440 -0.019849 -0.016934 0.010785 0.029051 0.035773 0.052869 0.057589 0.065361 0.079344 0.082468 0.086723 0.090786 0.098840 0.105008 0.109138 0.110164 0.118169 0.123409 0.126394 0.133201 0.137190 0.142774 0.146392 0.153685 0.160871 0.161246 0.163980 0.166362 0.166952 0.169969 0.171427 0.179698 0.180783 0.186172 0.190252 0.191713 0.194259 0.203272 0.215332 0.218829 0.222675 0.225145 0.227818 0.232322 0.234312 0.236492 0.240917 0.249024 0.256539 0.263915 0.267694 0.270572 0.273833 0.282000 0.285635 0.293706 0.297018 0.299994 0.309428 0.311028 0.314924 0.318709 0.322082 0.326977 0.333165 0.338164 0.342816 0.345881 0.354172 0.362307 0.364350 0.368927 0.375263 0.383057 0.385925 0.388806 0.389658 0.396158 0.400849 0.412612 0.413877 0.416166 0.424516 0.431055 0.438908 0.441543 0.457161 0.462242 0.465682 0.468023 0.477489 0.481805 0.490318 0.502594 0.506831 0.508279 0.515170 0.522089 0.543806 0.553730 0.558907 0.560702 0.566985 0.575854 0.589240 0.594034 0.609321 0.618167 0.618721 0.622403 0.638275 0.651362 0.658870 0.691316 0.691762 0.700015 0.710315 0.732004 0.743991 0.748642 0.762472 0.780813 0.781618 0.796464 0.807723 0.811756 0.815309 0.822482 0.831687 0.841320 0.852291 0.866034 0.871969 0.879925 0.890146 0.895215 0.898765 0.922400 0.926498 0.935163 0.942433 0.947415 0.955393 0.958317 0.978470 0.988773 0.998070 1.002930 1.005420 1.021753 1.046393 1.049119 1.067619 1.069017 1.082303 1.090206 1.103422 1.108060 1.122635 1.138429 1.141174 1.149904 1.164558 1.174757 1.176771 1.181493 1.189115 1.201009 1.216213 1.227939 1.233811 1.262670 1.285014 1.333441 1.358917 1.378262 1.399137 1.437891 1.446047 1.575304 1.693330 1.722962 1.734246 1.738653 1.756498 1.776496 22.255876 22.366222 22.441215 22.470782 22.493712 22.516027 22.535698 22.548804 22.560924 22.580598 22.597523 22.624802 22.642826 22.664693 22.676825 22.682982 22.698154 22.708373 22.734354 22.775248 22.818070 31.516977 41.512896 41.531494 41.550241 41.561835 41.563112 41.579627</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="318">29.116207 29.116276 29.117532 29.117525 29.116509 29.117566 22.045660 15.959564 15.957490 15.954548 15.953345 15.953198 15.955560 15.955219 15.954796 15.955377 15.957920 15.958444 15.958528 15.953808 15.953667 15.953385 15.955859 15.952572 15.952766 15.954273 15.954289 15.954137 2.310821 2.429895 2.815981 2.575010 2.471373 2.550230 2.066704 1.567762 1.579575 1.575387 1.697189 1.639588 1.672002 1.679098 1.709752 1.631287 1.713136 1.632207 1.720491 1.686892 1.653907 1.676514 1.576742 1.607952 1.790858 1.573717 1.367429 1.470666 1.261374 1.491018 1.377002 1.666187 1.487303 1.403175 1.522225 1.445309 1.377194 1.301723 1.381935 1.455375 1.454840 1.309802 1.288784 1.284956 1.283399 1.161868 1.562584 1.842840 1.562411 1.723897 1.549828 1.439084 1.639911 2.360319 1.640548 1.993490 1.678013 1.779881 1.510299 1.588872 1.800686 1.778566 1.625462 2.015350 1.499330 1.929367 1.953542 2.101924 1.937663 1.842968 2.175061 2.227549 1.911971 1.588139 1.642233 1.561172 2.132890 1.877543 2.171030 2.000037 2.393218 1.809582 2.015941 1.590872 1.604591 1.617377 1.534549 1.381909 1.684643 1.311074 1.488640 1.416116 1.569554 1.504461 1.323770 1.277498 1.568638 1.552327 1.382435 1.084073 1.389038 1.563085 1.483678 1.661707 1.311235 1.539205 1.291721 1.401517 1.761526 1.634543 1.616889 1.572596 2.391470 1.732335 1.313245 1.881710 1.272755 1.593698 1.730690 1.655261 1.288332 1.491609 1.871374 1.639023 1.657279 1.574051 1.626331 1.461814 1.624344 1.417253 1.626075 1.971889 1.919014 1.826953 1.556062 1.961027 1.753399 1.830403 1.935707 1.870491 1.896945 1.721516 1.908126 1.915790 2.001203 1.950847 2.331428 1.945034 1.706337 1.977357 2.046465 1.877144 1.833861 1.894653 2.202342 1.992488 2.486888 1.797918 2.092017 2.451376 1.944709 1.950961 2.228519 2.382232 2.010095 2.114810 2.446035 2.007975 2.083129 1.846148 2.206246 2.061419 2.104198 2.059382 2.293001 2.261552 1.929517 2.277933 1.963079 2.689477 2.279481 2.286237 3.247938 2.788023 2.673734 2.101147 2.195367 2.108118 2.259840 2.327763 2.301674 2.215825 2.187908 2.409737 2.453196 2.574294 2.459941 2.389259 2.401304 2.527382 2.587971 2.647032 2.668104 2.828073 2.624558 2.563773 2.687167 2.637767 2.765882 2.767167 2.839860 2.668513 2.672159 2.716761 2.877292 2.835017 2.837325 2.755266 2.747123 2.764973 2.888338 2.903292 2.956383 2.608944 2.831545 2.921111 2.895666 2.830407 2.766702 2.641976 2.824998 2.826741 2.788087 2.678475 2.888321 2.840892 2.656003 2.926551 2.784531 2.914888 2.792329 2.804226 2.776014 2.754573 2.911750 2.841429 3.169971 3.118808 3.084052 2.881132 3.064669 2.997909 2.910516 3.166927 2.947224 3.661956 5.196275 5.353226 5.350553 5.315834 5.467024 5.413549 57.410584 57.405356 57.393189 57.402337 57.414590 57.391430 57.392617 57.402245 57.402664 57.411277 57.408648 57.403238 57.390922 57.394748 57.407905 57.400658 57.396782 57.394596 57.398074 57.386449 57.391486 80.073756 105.844457 105.838959 105.842729 105.842264 105.842379 105.840632</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.309922200396D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15028.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T02:01:21.000+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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O 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 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="47">-0.165381 -0.237482 -0.270488 -0.209412 -0.211729 -0.283586 -0.167275 -0.357266 -0.401686 0.471668 -0.643599 0.198379 0.040682 -0.697770 0.179387 0.479929 0.238840 -0.451845 0.010523 -0.584019 -0.514605 0.182067 0.169674 0.197858 -0.388257 -0.261249 -0.524468 -0.537913 0.272696 0.238856 0.271291 0.226419 0.255045 0.260398 0.292316 0.246785 0.267180 0.292560 0.251144 0.240812 0.242113 0.219277 0.230730 0.243367 0.234689 0.221184 0.232160</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.72840 -14.03775 -10.03219 -9.99742 -9.99692 -9.99161 -9.98509 -9.96558 -9.96141 -9.96105 -9.94485 -9.94237 -9.94095 -9.93948 -9.93526 -9.93097 -9.92695 -9.92586 -9.92194 -9.92035 -9.91023 -9.90846 -9.90757 -1.04631 -0.96464 -0.96320 -0.95916 -0.94460 -0.94382 -0.86918 -0.80941 -0.78761 -0.74264 -0.72208 -0.71515 -0.70740 -0.68451 -0.66938 -0.65372 -0.63737 -0.62107 -0.61030 -0.60601 -0.58206 -0.56241 -0.54572 -0.53954 -0.53153 -0.49639 -0.48712 -0.47732 -0.47616 -0.47005 -0.46489 -0.45027 -0.43881 -0.43356 -0.42892 -0.42098 -0.41298 -0.41164 -0.40629 -0.40312 -0.39991 -0.39670 -0.38903 -0.38196 -0.37908 -0.37674 -0.37137 -0.36619 -0.35935 -0.35033 -0.34837 -0.34280 -0.33774 -0.33337 -0.33104 -0.33064 -0.32298 -0.32210 -0.31695 -0.30313 -0.29674 -0.28618 -0.28066 -0.25152 -0.23797 -0.23141 -0.22562 -0.21274 -0.20308 -0.20121 -0.19677 -0.19472</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.10093 -0.05129 -0.03990 -0.03944 -0.01985 -0.01693 0.01078 0.02905 0.03577 0.05287 0.05759 0.06536 0.07934 0.08247 0.08672 0.09079 0.09884 0.10501 0.10914 0.11016 0.11817 0.12341 0.12639 0.13320 0.13719 0.14277 0.14639 0.15368 0.16087 0.16125 0.16398 0.16636 0.16695 0.16997 0.17143 0.17970 0.18078 0.18617 0.19025 0.19171 0.19426 0.20327 0.21533 0.21883 0.22268 0.22515 0.22782 0.23232 0.23431 0.23649 0.24092 0.24902 0.25654 0.26391 0.26769 0.27057 0.27383 0.28200 0.28564 0.29371 0.29702 0.29999 0.30943 0.31103 0.31492 0.31871 0.32208 0.32698 0.33317 0.33816 0.34282 0.34588 0.35417 0.36231 0.36435 0.36893 0.37526 0.38306 0.38592 0.38881 0.38966 0.39616 0.40085 0.41261 0.41388 0.41617 0.42452 0.43105 0.43891 0.44154 0.45716 0.46224 0.46568 0.46802 0.47749 0.48181 0.49032 0.50259 0.50683 0.50828 0.51517 0.52209 0.54381 0.55373 0.55891 0.56070 0.56699 0.57585 0.58924 0.59403 0.60932 0.61817 0.61872 0.62240 0.63827 0.65136 0.65887 0.69132 0.69176 0.70002 0.71031 0.73200 0.74399 0.74864 0.76247 0.78081 0.78162 0.79646 0.80772 0.81176 0.81531 0.82248 0.83169 0.84132 0.85229 0.86603 0.87197 0.87993 0.89015 0.89522 0.89876 0.92240 0.92650 0.93516 0.94243 0.94741 0.95539 0.95832 0.97847 0.98877 0.99807 1.00293 1.00542 1.02175 1.04639 1.04912 1.06762 1.06902 1.08230 1.09021 1.10342 1.10806 1.12263 1.13843 1.14117 1.14990 1.16456 1.17476 1.17677 1.18149 1.18911 1.20101 1.21621 1.22794 1.23381 1.26267 1.28501 1.33344 1.35892 1.37826 1.39914 1.43789 1.44605 1.57530 1.69333 1.72296 1.73425 1.73865 1.75650 1.77650 22.25588 22.36622 22.44122 22.47078 22.49371 22.51603 22.53570 22.54880 22.56092 22.58060 22.59752 22.62480 22.64283 22.66469 22.67682 22.68298 22.69815 22.70837 22.73435 22.77525 22.81807 31.51698 41.51290 41.53149 41.55024 41.56183 41.56311 41.57963</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="318">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O 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 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="47">-0.196889 -0.269727 -0.302522 -0.256217 -0.258448 -0.300304 -0.168181 -0.371125 -0.375504 0.479028 -0.640319 0.232037 0.055467 -0.695100 0.201627 0.508640 0.170446 -0.471337 0.010070 -0.565168 -0.478103 0.196179 0.184499 0.197436 -0.378785 -0.202298 -0.526645 -0.529755 0.257207 0.235472 0.270895 0.221421 0.251475 0.256622 0.294388 0.239759 0.261394 0.303228 0.251732 0.243887 0.244286 0.225134 0.230656 0.255087 0.256910 0.222445 0.228998</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.55988986e-01 4.86370457e-01 -6.24601543e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9215 1.2362 -1.5876</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7823</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.9619 -148.3054 -179.3389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1744 3.9093 -14.3819</array>
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                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
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                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
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                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2277999999997</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19NO6/c1-25-15-4-3-12-14(21(15)26-2)9-18(23)22-6-5-11-7-16-17(28-10-27-16)8-13(11)20(24)19(12)22/h3-4,7-8,19H,5-6,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,18,25,11,9,20,21,14,26,16,10,17,12,24,22,23,15,8,13,19,7,2,1,6,3,4,5/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:47O1O1OOOONCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s8;s12;s2s7s14;s11;s13s16;s10;s3s12;s16;s17;s4s20;s5s21s22;s6s19;s18s24;s4s5;s3;s6;s8;s9;s9;s11;s11;s14;s14;s18;s20;s21;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100216</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H19NO6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.20253"
                        y3="-1.05128"
                        z3="-1.74822"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0553"
                        y3="1.09917"
                        z3="3.04739"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.18206"
                        y3="-1.18558"
                        z3="1.48085"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.16705"
                        y3="-0.46895"
                        z3="0.26944"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.01728"
                        y3="-2.43362"
                        z3="-0.50363"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.82426"
                        y3="-0.59857"
                        z3="-0.84817"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.03043"
                        y3="1.49329"
                        z3="0.75174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31992"
                        y3="1.0640"
                        z3="-0.62049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.00441"
                        y3="2.5853"
                        z3="0.91388"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.77446"
                        y3="0.63457"
                        z3="-0.70773"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13473"
                        y3="2.51198"
                        z3="-0.14578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31215"
                        y3="-0.06551"
                        z3="0.39838"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.65855"
                        y3="-0.07432"
                        z3="-1.08785"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.41558"
                        y3="-0.33733"
                        z3="1.59017"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.43004"
                        y3="0.80261"
                        z3="1.87267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.80148"
                        y3="1.14757"
                        z3="-0.23818"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.10611"
                        y3="-0.02581"
                        z3="-0.68659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.56411"
                        y3="0.89116"
                        z3="-1.84676"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.65874"
                        y3="-0.49621"
                        z3="0.3604"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.1823"
                        y3="1.06351"
                        z3="0.09892"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.79744"
                        y3="-1.27698"
                        z3="-0.81335"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.82145"
                        y3="-0.17159"
                        z3="-0.0140"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.13887"
                        y3="-1.32187"
                        z3="-0.46845"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.47213"
                        y3="-0.19105"
                        z3="-0.76957"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.91381"
                        y3="0.48176"
                        z3="-1.87665"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.32406"
                        y3="-1.92878"
                        z3="-0.0116"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.57276"
                        y3="-2.59068"
                        z3="1.20918"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.71552"
                        y3="-0.00142"
                        z3="0.17531"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.16718"
                        y3="1.92607"
                        z3="-1.29821"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.49633"
                        y3="3.56792"
                        z3="0.83185"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.40859"
                        y3="2.49724"
                        z3="1.9370"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.73556"
                        y3="2.80849"
                        z3="-1.13575"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.88541"
                        y3="3.27815"
                        z3="0.11794"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.81919"
                        y3="-1.25807"
                        z3="1.41279"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.00074"
                        y3="-0.51261"
                        z3="2.50497"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.13256"
                        y3="1.41084"
                        z3="-2.70927"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.72966"
                        y3="1.94679"
                        z3="0.43834"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.25132"
                        y3="-2.14957"
                        z3="-1.17967"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.55618"
                        y3="0.68128"
                        z3="-2.73959"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.08376"
                        y3="-2.0569"
                        z3="-0.80052"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.58384"
                        y3="-2.44326"
                        z3="0.92922"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.68712"
                        y3="-3.18117"
                        z3="0.90818"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.97334"
                        y3="-2.97107"
                        z3="2.16108"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.34072"
                        y3="-2.63666"
                        z3="0.4165"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.35349"
                        y3="-0.22462"
                        z3="1.19471"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.77755"
                        y3="1.09372"
                        z3="0.02974"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.70214"
                        y3="-0.45855"
                        z3="0.00507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 19 N 1 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2277999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19NO6/c1-25-15-4-3-12-14(21(15)26-2)9-18(23)22-6-5-11-7-16-17(28-10-27-16)8-13(11)20(24)19(12)22/h3-4,7-8,19H,5-6,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,18,25,11,9,20,21,14,26,16,10,17,12,24,22,23,15,8,13,19,7,2,1,6,3,4,5/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:47O1O1OOOONCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s8;s12;s2s7s14;s11;s13s16;s10;s3s12;s16;s17;s4s20;s5s21s22;s6s19;s18s24;s4s5;s3;s6;s8;s9;s9;s11;s11;s14;s14;s18;s20;s21;s25;s26;s26;s27;s27;s27;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-19613.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=000100216-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">000100216</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 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 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="47">15.9949146 15.9949146 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 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="47">0 0 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 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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000448 0.000090 0.123720 0.025039</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">-3.088431e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2590.3995061746</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">748</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.202528"
                                 y3="-1.051282"
                                 z3="-1.748216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.055296"
                                 y3="1.099173"
                                 z3="3.047393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.182065"
                                 y3="-1.185582"
                                 z3="1.480846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.167046"
                                 y3="-0.468951"
                                 z3="0.269441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.017283"
                                 y3="-2.433619"
                                 z3="-0.503631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.824264"
                                 y3="-0.598569"
                                 z3="-0.848171">
                              <property dictRef="g:atomicType">
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                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
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                           <bond atomRefs2="a8 a10" order="S"/>
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                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
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                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
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                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 1 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO6/c1-25-15-4-3-12-14(21(15)26-2)9-18(23)22-6-5-11-7-16-17(28-10-27-16)8-13(11)20(24)19(12)22/h3-4,7-8,19H,5-6,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,18,25,11,9,20,21,14,26,16,10,17,12,24,22,23,15,8,13,19,7,2,1,6,3,4,5/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:47O1O1OOOONCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s8;s12;s2s7s14;s11;s13s16;s10;s3s12;s16;s17;s4s20;s5s21s22;s6s19;s18s24;s4s5;s3;s6;s8;s9;s9;s11;s11;s14;s14;s18;s20;s21;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.347459 3.630374 2.522195 8.648420 4.216660 3.903243 4.595163 4.956551 3.903979 5.389226 2.469121 4.940582 4.685721 2.491844 1.435063 5.874940 6.608293 2.868440 0.000000 5.011564 5.896575 9.182917 1.406911 2.322684 10.686876 5.129528 5.322426 4.799088 6.681101 3.799659 7.146289 4.300267 6.442152 5.664512 2.422960 2.801191 7.683416 8.494655 1.395250 2.440790 0.000000 4.147992 5.984455 8.547303 2.320655 1.417329 9.996574 5.127703 5.059287 5.196323 6.233172 4.338107 6.629139 3.748690 6.004931 5.556009 2.817769 2.420635 7.192165 7.884893 2.452309 1.385795 1.412648 0.000000 4.852853 5.978483 2.477417 10.693400 9.754424 1.414398 5.042257 4.340296 6.366676 2.821861 7.165614 2.458735 5.141870 3.864227 4.930236 7.414823 6.580839 2.443781 1.425326 8.787909 7.350357 9.324259 8.690157 0.000000 4.394427 6.286140 3.758296 10.350521 9.494689 2.423781 4.846510 3.851359 6.033312 2.442658 6.610790 2.835595 4.673111 4.350969 5.128061 6.944278 6.157384 1.410746 2.454772 8.353944 7.018878 8.955507 8.371494 1.410683 0.000000 6.423320 7.695590 10.637596 1.494899 1.484803 12.249537 7.204377 7.312320 7.037910 8.522992 6.106462 8.844428 6.057667 8.062282 7.525211 4.682295 4.676322 9.503655 10.091928 3.681453 3.674881 2.312046 2.313460 10.961386 10.681912 0.000000 5.824034 6.115682 1.483495 10.987646 9.743068 3.125297 6.170689 5.898396 7.614649 4.680526 8.536016 3.484866 6.243005 3.897505 5.395998 8.393380 7.401343 5.049430 2.437760 9.551804 7.754762 9.777493 8.961974 3.111886 4.404148 10.984955 0.000000 7.256831 7.336127 3.086269 12.891393 12.001470 1.482717 6.933558 6.532389 8.175202 5.059482 9.205825 4.409489 7.481836 5.495821 6.560088 9.595020 8.863673 4.703161 3.102093 10.949999 9.648880 11.539777 10.953354 2.441632 3.506223 13.182580 3.516332 0.000000 3.033781 4.424989 5.790067 6.950972 6.820327 6.211200 2.104437 1.107157 2.588540 2.144761 2.640101 3.383150 2.174313 3.876112 3.374274 3.246938 3.058066 2.667814 4.561742 4.649079 4.391301 5.561989 5.457077 4.826415 4.056836 7.658419 6.789499 6.983362 0.000000 5.299068 3.362683 6.701075 6.983526 7.631579 7.754487 2.127817 3.007526 1.109236 4.016383 2.180621 4.612732 4.120373 4.413783 3.096519 3.509521 4.220426 4.868912 5.831304 4.516155 5.610242 5.779795 6.234499 6.432728 6.025757 8.055279 7.985395 8.073543 2.770031 0.000000 5.256178 2.308791 6.710190 5.849955 6.579722 8.345978 2.076557 3.403338 1.103579 4.538269 2.205783 4.772726 4.040442 4.016344 2.501293 2.914300 3.706153 5.716523 6.092967 3.623208 4.872172 4.751493 5.275063 7.009651 6.850841 6.895545 7.886269 8.680322 3.643602 1.788832 0.000000 4.197988 4.860817 7.603773 5.688078 6.216828 8.297084 2.863536 2.744761 2.187549 4.150820 1.107826 5.195891 3.077789 5.220770 4.214725 2.168048 2.893493 4.761175 6.500611 3.248985 4.233499 4.434172 4.825045 6.904103 6.154507 6.690271 8.628129 9.001954 2.103672 2.446193 3.105729 0.000000 5.424421 4.688002 8.469450 4.983256 6.128255 9.582312 3.426130 3.965084 2.156786 5.420754 1.104572 6.186540 4.201409 5.808413 4.494393 2.161760 3.488658 6.265379 7.558472 2.566501 4.650182 3.958073 4.803665 8.182685 7.617583 6.241247 9.552922 10.145774 3.626548 2.510244 2.469777 1.764786 0.000000 3.328453 2.968514 3.364347 7.123020 6.254515 5.531515 2.954452 3.126581 4.283217 2.998535 5.036672 2.163364 3.136585 1.111263 2.146934 4.649949 3.805683 4.276517 3.122660 5.668410 4.246885 5.918862 5.303350 4.386933 4.839848 7.314694 3.988312 6.154451 4.232420 5.035702 4.397744 5.436784 5.998162 0.000000 4.820182 2.583955 2.501978 8.468309 7.873667 5.086282 3.350083 3.883216 4.599950 3.418866 5.768600 2.175915 4.491357 1.099999 2.143992 5.774285 5.223914 4.607115 2.710794 6.819330 5.883710 7.280369 6.869574 4.115063 4.883362 8.811414 3.551444 5.283726 4.875787 5.068081 4.583154 6.184206 6.628892 1.773316 0.000000 3.526796 6.127910 5.338440 9.016082 8.412188 4.596750 4.082143 2.787276 4.934281 2.176464 5.098401 3.445188 3.553166 4.696310 4.925712 5.524515 4.911366 1.095545 3.922877 6.919826 5.926524 7.624088 7.198599 3.435415 2.174697 9.483928 6.109096 5.596325 2.473717 4.909540 5.942034 4.403599 6.054744 5.083243 5.559254 0.000000 5.853574 5.515558 9.503543 2.816101 4.489768 10.932482 4.731453 5.234376 3.809373 6.733414 2.719244 7.323791 4.794580 6.656413 5.476213 2.194150 3.469814 7.715893 8.737250 1.093157 3.961422 2.168081 3.443172 9.523770 9.067250 4.214805 10.378721 11.612785 5.195668 4.550158 3.684899 3.490685 2.297044 6.481539 7.457738 7.568660 0.000000 2.393119 5.808861 7.028233 4.500812 2.861515 8.229857 4.683279 4.153430 5.325108 4.917423 4.776251 5.259156 2.617631 4.939874 5.022131 3.472782 2.185072 5.734055 6.327261 3.960722 1.092633 3.446263 2.180315 7.014895 6.739328 4.242686 7.243571 9.319591 4.740674 6.309982 5.658326 4.984999 5.616577 4.116263 5.859714 5.851029 5.053735 0.000000 5.160416 7.343141 4.630029 11.196646 10.312774 2.612181 5.821143 4.752147 6.920498 3.445086 7.405914 3.929402 5.522012 5.444973 6.189721 7.785216 7.007205 2.193068 3.435375 9.195885 7.849894 9.802863 9.207316 2.156151 1.094120 11.516685 5.128234 3.691268 4.784398 6.827575 7.794013 6.832517 8.383702 5.913407 5.954914 2.531233 9.895832 7.535854 0.000000 7.018603 8.702493 11.527475 2.122916 2.121412 12.990233 8.047540 8.036605 7.838868 9.258548 6.767301 9.679155 6.730269 8.995060 8.472304 5.377999 5.377295 10.142343 10.917183 4.354815 4.356723 3.048128 3.053342 11.705597 11.337970 1.102704 11.840540 13.985618 8.287815 8.814619 7.774435 7.237934 6.850730 8.245815 9.789755 10.030410 4.806885 4.848179 12.113873 0.000000 7.058855 7.817520 10.853147 2.122948 2.123032 12.669771 7.646903 7.897117 7.511110 9.056148 6.745714 9.223560 6.692495 8.298344 7.785902 5.344453 5.339002 10.124694 10.441507 4.330610 4.328238 3.025916 3.031314 11.410208 11.252975 1.103318 11.161092 13.542675 8.344382 8.555789 7.225469 7.439808 6.860834 7.512880 8.938987 10.201386 4.790771 4.827467 12.137669 1.841515 0.000000 5.169354 6.007308 2.134313 10.240544 8.849785 3.784436 5.974543 5.629949 7.433889 4.563914 8.210771 3.443512 5.702765 3.703029 5.235390 7.883785 6.786834 5.043286 2.740412 8.977751 6.974175 9.072140 8.160780 3.517371 4.606923 10.131056 1.106182 4.451865 6.583470 7.940867 7.698641 8.334208 9.249076 3.489697 3.537633 6.048895 9.867059 6.378747 5.383301 10.963373 10.297460 0.000000 6.764449 6.445119 2.068043 11.573549 10.353841 3.925359 6.852324 6.758196 8.256042 5.609237 9.268769 4.316403 7.117928 4.463200 5.913153 9.119616 8.179387 6.064984 3.330995 10.215481 8.491298 10.416615 9.626355 4.070435 5.417374 11.551543 1.100574 3.974583 7.684262 8.628011 8.407234 9.448893 10.246318 4.555356 3.872805 7.140831 11.013685 8.001948 6.126190 12.449112 11.634624 1.807833 0.000000 6.158489 6.986682 2.140312 11.711072 10.400771 2.446841 6.783658 6.322864 8.232673 4.968204 9.094337 3.972830 6.694767 4.697990 6.169581 9.002463 7.967973 5.027668 2.722812 10.221545 8.342112 10.465729 9.611164 2.853460 4.125430 11.694078 1.104632 2.982072 7.108044 8.528805 8.615217 9.062711 10.136234 4.830871 4.475347 6.036968 11.064398 7.773291 4.645976 12.497397 11.937144 1.809036 1.813934 0.000000 7.233641 6.697175 2.391739 12.557057 11.707201 2.143191 6.625845 6.431130 7.881193 5.032396 9.018635 4.122128 7.375732 4.955006 6.049968 9.367471 8.668547 4.985471 2.833991 10.670660 9.427579 11.240242 10.679879 2.720114 3.985505 12.848335 2.961327 1.104556 7.007897 7.838058 8.258898 8.947818 9.939120 5.634190 4.554795 5.977628 11.319155 9.131587 4.419233 13.707588 13.128879 3.991592 3.222064 2.729332 0.000000 7.515561 7.368510 3.746662 13.040780 12.322528 2.131511 6.857803 6.490347 7.972788 5.077952 9.026125 4.628127 7.609792 5.764858 6.616041 9.582922 8.982535 4.616857 3.516276 10.960111 9.900070 11.667889 11.191587 2.757623 3.494254 13.445797 4.452755 1.106517 6.793622 7.724921 8.521756 8.761948 9.907181 6.553306 5.614708 5.401729 11.546013 9.669648 3.574038 14.239092 13.850851 5.347626 4.931567 4.016197 1.809696 0.000000 8.118440 8.375944 3.885540 13.871707 12.881900 2.067372 8.009977 7.563502 9.267950 6.069627 10.276708 5.418597 8.440571 6.484448 7.613269 10.628485 9.842124 5.625862 4.059154 11.981877 10.563177 12.526887 11.881883 3.332352 4.333180 14.103055 3.973524 1.100618 8.010031 9.171203 9.771098 10.052116 11.228169 7.070779 6.225622 6.471665 12.669761 10.165357 4.327741 14.893843 14.452764 4.934434 4.290401 3.238791 1.813509 1.806936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H19NO6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.302702"
                                 y3="-1.329878"
                                 z3="-1.543952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.038941"
                                 y3="1.710081"
                                 z3="2.737487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.129221"
                                 y3="-0.869672"
                                 z3="1.589066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.232923"
                                 y3="-0.317086"
                                 z3="0.403418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.105587"
                                 y3="-2.404006"
                                 z3="0.011765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.739322"
                                 y3="-0.760433"
                                 z3="-0.83196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.079201"
                                 y3="1.650842"
                                 z3="0.410427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.248118"
                                 y3="0.959974"
                                 z3="-0.856709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.044701"
                                 y3="2.761532"
                                 z3="0.370297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.698827"
                                 y3="0.509808"
                                 z3="-0.878645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.191229"
                                 y3="2.492818"
                                 z3="-0.639236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.249308"
                                 y3="0.03383"
                                 z3="0.33507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.743435"
                                 y3="-0.239403"
                                 z3="-1.08014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.369329"
                                 y3="0.00641"
                                 z3="1.569158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.394343"
                                 y3="1.18761"
                                 z3="1.637907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.866673"
                                 y3="1.142037"
                                 z3="-0.455192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.184504"
                                 y3="-0.10185"
                                 z3="-0.676177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.472615"
                                 y3="0.533433"
                                 z3="-2.056557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.592829"
                                 y3="-0.407113"
                                 z3="0.363173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.242702"
                                 y3="1.136525"
                                 z3="-0.089274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.884425"
                                 y3="-1.348031"
                                 z3="-0.54754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.890154"
                                 y3="-0.091636"
                                 z3="0.049099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.220741"
                                 y3="-1.313927"
                                 z3="-0.182132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.39075"
                                 y3="-0.334274"
                                 z3="-0.815626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.81948"
                                 y3="0.114929"
                                 z3="-2.024715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.402058"
                                 y3="-1.802348"
                                 z3="0.414024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.50817"
                                 y3="-2.30395"
                                 z3="1.590704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.64911"
                                 y3="0.017019"
                                 z3="0.043427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.089853"
                                 y3="1.674992"
                                 z3="-1.687069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.532607"
                                 y3="3.705205"
                                 z3="0.091651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.433902"
                                 y3="2.877485"
                                 z3="1.396437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.80541"
                                 y3="2.587803"
                                 z3="-1.673354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.933695"
                                 y3="3.301804"
                                 z3="-0.519384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.765358"
                                 y3="-0.926298"
                                 z3="1.582543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.967242"
                                 y3="0.0076"
                                 z3="2.492465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.030947"
                                 y3="0.878961"
                                 z3="-2.997705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.780091"
                                 y3="2.073439"
                                 z3="0.07924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.348619"
                                 y3="-2.279678"
                                 z3="-0.7445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.449855"
                                 y3="0.137486"
                                 z3="-2.918705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.174232"
                                 y3="-2.075214"
                                 z3="-0.324385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.650425"
                                 y3="-2.12185"
                                 z3="1.440446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.614912"
                                 y3="-2.934387"
                                 z3="1.422539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.920965"
                                 y3="-2.495211"
                                 z3="2.592843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.263841"
                                 y3="-2.509558"
                                 z3="0.811668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.301266"
                                 y3="-0.00065"
                                 z3="1.091634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.714868"
                                 y3="1.062384"
                                 z3="-0.31332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.630561"
                                 y3="-0.472607"
                                 z3="-0.048123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 1 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2277999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO6/c1-25-15-4-3-12-14(21(15)26-2)9-18(23)22-6-5-11-7-16-17(28-10-27-16)8-13(11)20(24)19(12)22/h3-4,7-8,19H,5-6,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,18,25,11,9,20,21,14,26,16,10,17,12,24,22,23,15,8,13,19,7,2,1,6,3,4,5/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:47O1O1OOOONCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s8;s12;s2s7s14;s11;s13s16;s10;s3s12;s16;s17;s4s20;s5s21s22;s6s19;s18s24;s4s5;s3;s6;s8;s9;s9;s11;s11;s14;s14;s18;s20;s21;s25;s26;s26;s27;s27;s27;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">0.4165006 0.0870883 0.0844282</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= 21321 NPrTT= 110391 LenC2= 17378 LenP2D= 54016.</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= 318 RedAO= T EigKep= 3.02D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 299 301 301 301 301 MxSgAt= 47 MxSgA2= 47.</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">-1315.63212358183</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.42088079088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.211242790945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.86286535018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.441984559298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.95276224133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089896891152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.02260498479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069842743460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03339711933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010792134532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03484289215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001445772826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03505009570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207203544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03510435077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054255079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03510961677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005265991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03506429043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045326332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03507370855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009418114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03506758879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006119757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03507462985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007041056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03507490160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03507490799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03507490829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03507490835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.03507490838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1316.03507491</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.309922863072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.254468710665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.038111266510e+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=      326356 IEndB=      326356 NGot=   939524096 MDV=   939315823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939315823 LenY=   939214258</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523304 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 7.79D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 3.06D+02 3.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.33D+00 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.30D-03 3.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.16D-07 3.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.95D-11 4.44D-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= 7.86D-15 6.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 698 with 144 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 260.81 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">370.749 -5.531 211.975 -19.029 -8.635 199.710</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">616.291 -49.320 424.645 -70.152 -1.575 419.908</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">PT9426.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T02:41:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.83126 -18.82464 -18.78262 -18.78122 -18.76125 -18.72841 -14.03775 -10.03218 -9.99742 -9.99693 -9.99161 -9.98508 -9.96558 -9.96140 -9.96104 -9.94484 -9.94237 -9.94095 -9.93948 -9.93527 -9.93096 -9.92695 -9.92584 -9.92193 -9.92033 -9.91022 -9.90847 -9.90757 -1.04630 -0.96463 -0.96319 -0.95917 -0.94460 -0.94382 -0.86918 -0.80940 -0.78760 -0.74263 -0.72208 -0.71515 -0.70740 -0.68450 -0.66938 -0.65372 -0.63736 -0.62107 -0.61030 -0.60601 -0.58206 -0.56241 -0.54572 -0.53953 -0.53153 -0.49638 -0.48712 -0.47732 -0.47615 -0.47004 -0.46489 -0.45026 -0.43881 -0.43355 -0.42892 -0.42097 -0.41297 -0.41164 -0.40629 -0.40312 -0.39991 -0.39670 -0.38903 -0.38196 -0.37908 -0.37674 -0.37137 -0.36619 -0.35935 -0.35033 -0.34837 -0.34280 -0.33774 -0.33336 -0.33104 -0.33063 -0.32298 -0.32210 -0.31694 -0.30312 -0.29674 -0.28618 -0.28066 -0.25151 -0.23797 -0.23141 -0.22562 -0.21273 -0.20308 -0.20121 -0.19678 -0.19473</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.10093 -0.05129 -0.03990 -0.03943 -0.01985 -0.01693 0.01079 0.02906 0.03581 0.05288 0.05760 0.06537 0.07935 0.08248 0.08673 0.09081 0.09885 0.10503 0.10915 0.11017 0.11818 0.12341 0.12640 0.13321 0.13719 0.14278 0.14640 0.15369 0.16088 0.16125 0.16399 0.16637 0.16695 0.16997 0.17145 0.17971 0.18079 0.18619 0.19026 0.19172 0.19428 0.20328 0.21540 0.21884 0.22286 0.22516 0.22783 0.23234 0.23433 0.23650 0.24095 0.24909 0.25657 0.26394 0.26771 0.27056 0.27383 0.28200 0.28565 0.29372 0.29702 0.30001 0.30946 0.31105 0.31493 0.31870 0.32212 0.32703 0.33319 0.33820 0.34284 0.34590 0.35418 0.36231 0.36436 0.36899 0.37531 0.38306 0.38596 0.38880 0.38965 0.39619 0.40087 0.41262 0.41389 0.41621 0.42454 0.43110 0.43892 0.44157 0.45720 0.46225 0.46568 0.46804 0.47751 0.48184 0.49035 0.50260 0.50683 0.50831 0.51516 0.52215 0.54382 0.55376 0.55892 0.56071 0.56700 0.57589 0.58925 0.59408 0.60934 0.61817 0.61875 0.62240 0.63832 0.65140 0.65888 0.69131 0.69176 0.70000 0.71033 0.73203 0.74399 0.74865 0.76248 0.78082 0.78162 0.79651 0.80773 0.81177 0.81537 0.82249 0.83170 0.84130 0.85230 0.86603 0.87198 0.87992 0.89014 0.89521 0.89876 0.92242 0.92649 0.93518 0.94244 0.94742 0.95538 0.95832 0.97843 0.98877 0.99805 1.00291 1.00542 1.02176 1.04642 1.04916 1.06762 1.06904 1.08231 1.09020 1.10342 1.10805 1.12263 1.13838 1.14118 1.14989 1.16457 1.17475 1.17677 1.18148 1.18912 1.20099 1.21622 1.22796 1.23384 1.26270 1.28504 1.33349 1.35893 1.37827 1.39915 1.43788 1.44606 1.57530 1.69332 1.72297 1.73425 1.73867 1.75651 1.77653 22.25588 22.36623 22.44123 22.47078 22.49372 22.51603 22.53570 22.54881 22.56093 22.58060 22.59753 22.62480 22.64284 22.66468 22.67683 22.68298 22.69816 22.70838 22.73436 22.77525 22.81808 31.51697 41.51291 41.53151 41.55025 41.56184 41.56312 41.57963</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O 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 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="47">-0.196968 -0.269795 -0.302521 -0.256270 -0.258535 -0.300355 -0.168613 -0.371130 -0.375673 0.479241 -0.640064 0.232066 0.055630 -0.695244 0.202044 0.509301 0.170042 -0.471556 0.010183 -0.565032 -0.478137 0.195957 0.184575 0.197653 -0.378888 -0.202141 -0.526660 -0.529896 0.257179 0.235457 0.270890 0.221320 0.251400 0.256639 0.294415 0.239790 0.261360 0.303184 0.251751 0.243848 0.244257 0.225139 0.230657 0.255097 0.256912 0.222457 0.229034</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O N 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">-0.196968 -0.269795 -0.302521 -0.256270 -0.258535 -0.300355 -0.168613 -0.113951 0.130675 0.479241 -0.167344 0.232066 0.055630 -0.144190 0.202044 0.509301 0.170042 -0.231766 0.010183 -0.303672 -0.174953 0.195957 0.184575 0.197653 -0.127137 0.285964 0.184233 0.178507</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.62699815e-01 3.61722853e-01 -6.96780446e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.70749164e+02 -5.53106866e+00 2.11974706e+02 -1.90285373e+01 -8.63532784e+00 1.99710496e+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">-10.2025 -6.7083 -4.1495 -0.0008 -0.0007 0.0007 6.3981 11.9156 30.9093</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">4.7416 11.0266 30.8749 42.3061 67.2732 74.7932 84.7227 101.3802 104.7256 110.5292 128.0702 150.5896 154.1333 167.5744 185.6957 207.0917 224.1561 241.3131 246.3132 262.9991 286.1946 298.5347 323.7564 342.2389 358.9765 368.5130 381.1395 395.5107 417.0667 426.2689 450.5951 464.5142 488.2978 516.5376 539.3121 559.1604 569.3929 587.5682 602.8922 610.1146 646.6009 648.2033 671.2950 681.1124 705.0530 721.2432 731.8041 751.9388 775.7667 791.2004 806.2409 817.6089 832.9735 840.7282 871.1201 872.8343 896.5349 912.0253 915.2829 931.2065 941.4685 949.3053 968.3215 981.2251 988.0966 1017.9846 1032.6488 1060.6892 1064.0117 1082.8863 1112.7833 1116.0725 1119.3445 1140.7335 1148.5753 1153.6752 1158.9005 1161.8958 1168.6420 1173.0798 1200.6456 1205.3101 1213.9731 1218.2200 1230.7657 1243.2239 1248.6871 1270.8377 1273.9173 1290.9561 1323.2554 1352.4454 1361.6390 1370.1603 1405.1369 1410.7522 1415.2632 1416.5044 1427.1388 1445.3525 1445.7111 1456.6986 1459.4157 1470.8065 1475.4325 1479.4382 1482.8537 1484.7274 1487.1709 1487.6050 1561.8519 1594.5837 1600.0717 1606.9532 1608.9537 1622.7972 2962.0827 2969.0411 2972.4708 2974.8745 2986.4846 2994.3663 3020.6673 3048.2718 3069.9074 3070.7040 3072.3156 3101.9105 3103.9619 3121.8742 3122.5051 3134.4083 3168.4545 3168.5435 3180.8532</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">3.5648 3.4575 5.2800 5.1521 7.5970 4.0010 6.4430 3.6917 3.8666 3.8429 4.2506 1.1266 1.1132 5.7115 3.2019 3.4538 4.4188 5.9042 4.3589 5.5696 4.4338 4.1386 4.4874 5.6808 7.4877 5.6056 5.7781 5.8585 4.4392 3.8142 4.7227 5.4666 5.5257 5.2673 3.8311 4.6824 4.6390 4.4758 6.0832 4.8355 5.6642 4.6839 6.1262 8.4285 5.5433 5.2135 3.8044 4.2718 4.5943 5.9822 3.8557 2.8885 7.1047 2.4612 1.5280 2.9274 2.7117 4.6345 1.5516 3.4604 2.8708 1.4981 5.0953 4.1758 3.7259 2.1926 4.2482 3.9194 1.4574 2.4972 1.2398 1.2350 1.0374 1.3719 1.9833 1.4137 1.8681 1.8404 1.2948 2.3257 2.0007 1.9828 1.7032 1.3628 1.7905 2.0618 2.0080 2.4154 2.3765 2.4750 1.5231 1.4616 1.3091 7.1193 4.2085 3.1901 1.7051 4.2163 1.3410 1.1950 1.7030 1.0564 1.1062 2.2564 1.5124 1.4481 1.0871 1.1328 1.3841 1.0604 11.6125 8.1400 8.9044 9.1538 8.6383 8.2555 1.0699 1.0664 1.0309 1.0308 1.0662 1.0825 1.0536 1.0957 1.1038 1.0960 1.1044 1.1191 1.0894 1.1029 1.1031 1.0893 1.0956 1.0929 1.0927</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0000 0.0002 0.0030 0.0054 0.0203 0.0132 0.0272 0.0224 0.0250 0.0277 0.0411 0.0151 0.0156 0.0945 0.0651 0.0873 0.1308 0.2026 0.1558 0.2270 0.2140 0.2173 0.2771 0.3920 0.5685 0.4485 0.4945 0.5400 0.4550 0.4083 0.5650 0.6950 0.7763 0.8280 0.6565 0.8626 0.8861 0.9104 1.3027 1.0605 1.3953 1.1595 1.6266 2.3038 1.6235 1.5979 1.2004 1.4231 1.6291 2.2064 1.4767 1.1376 2.9044 1.0250 0.6832 1.3140 1.2842 2.2712 0.7658 1.7679 1.4992 0.7954 2.8149 2.3688 2.1433 1.3387 2.6691 2.5980 0.9721 1.7253 0.9045 0.9063 0.7658 1.0518 1.5415 1.1086 1.4782 1.4638 1.0419 1.8857 1.6993 1.6972 1.4789 1.1916 1.5980 1.8776 1.8447 2.2983 2.2723 2.4302 1.5714 1.5751 1.4300 7.8746 4.8957 3.7407 2.0122 4.9844 1.6092 1.4708 2.0971 1.3208 1.3882 2.8759 1.9398 1.8674 1.4084 1.4713 1.8036 1.3826 16.6900 12.1947 13.4319 13.9270 13.1755 12.8091 5.5306 5.5385 5.3667 5.3749 5.6027 5.7187 5.6639 5.9986 6.1291 6.0891 6.1418 6.3440 6.1840 6.3330 6.3366 6.3056 6.4806 6.4646 6.5139</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">7.7037 6.2557 1.2571 1.8412 2.1952 3.0225 2.9055 3.1721 6.7144 0.7417 2.5425 0.0315 0.0488 3.3020 4.4171 4.9082 0.9883 6.4251 10.6026 4.7377 5.0776 2.4520 3.3764 1.1993 7.5929 3.4283 1.6303 12.3616 7.9100 4.6649 5.3545 5.8396 8.7504 1.8083 7.6577 10.3773 20.0001 10.0527 18.7999 2.2044 7.5794 10.8821 12.2326 0.1020 0.6264 3.7176 25.0209 16.1549 5.9812 9.2486 19.9201 16.5480 17.4898 22.1432 15.1694 10.1020 6.2245 2.3714 30.9279 15.7873 30.3425 3.9297 127.1564 11.3220 116.4394 3.5813 62.1677 39.5636 4.9557 4.3655 12.3962 4.5732 0.0518 5.6675 10.6923 1.6409 27.6712 5.5736 61.1492 11.4144 17.5386 32.9971 86.9429 33.5333 72.3743 109.7825 238.3445 192.7662 56.1796 29.8609 32.8426 16.6828 1.0094 42.1940 47.0161 85.1608 6.8182 15.7849 13.3577 13.8377 48.5036 17.6616 0.2213 209.8026 25.1587 8.2507 18.4319 18.0223 72.8758 17.5991 187.3845 15.5807 244.7937 8.7704 42.8646 22.6198 9.2540 35.5051 93.2493 55.4820 43.6240 13.5014 126.6402 18.0773 27.6894 14.5142 24.3539 26.1922 0.4150 25.1059 21.9151 9.5593 8.2910 2.6421 9.1368</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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   </module>
</module>
