<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029233</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-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="1.9752" y3="1.2946" z3="0.0803"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8162"
                        y3="-0.6398"
                        z3="0.4018"/>
                  <atom elementType="O" id="a3" x3="1.6610" y3="1.2182" z3="2.3988"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.1429"
                        y3="-0.8156"
                        z3="-1.9096"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.9949"
                        y3="-1.4565"
                        z3="0.1265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5740"
                        y3="-1.0770"
                        z3="0.3407"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2358"
                        y3="0.3104"
                        z3="-0.2153"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6109"
                        y3="-2.1116"
                        z3="-0.2847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2625"
                        y3="1.2448"
                        z3="-0.4545"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.8774"
                        y3="-0.3779"
                        z3="0.5992"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.7049"
                        y3="0.8624"
                        z3="-0.2726"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8786"
                        y3="0.6648"
                        z3="-0.4250"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1665"
                        y3="-1.7020"
                        z3="-0.1024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1833"
                        y3="-0.3361"
                        z3="-0.1728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.3480"
                        y3="-2.7005"
                        z3="0.8185"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9466"
                        y3="2.5209"
                        z3="-0.9304"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.6000"
                        y3="1.9585"
                        z3="-0.9018"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.5367"
                        y3="0.0021"
                        z3="0.0056"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.8164"
                        y3="-2.6845"
                        z3="0.0934"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.6214"
                        y3="2.8761"
                        z3="-1.1496"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.5087"
                        y3="-0.9800"
                        z3="0.2175"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.1499"
                        y3="-2.3223"
                        z3="0.2555"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.9944"
                        y3="1.8135"
                        z3="1.3828"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.5653"
                        y3="-0.5866"
                        z3="-0.7840"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.4880"
                        y3="3.2298"
                        z3="1.3586"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.9832"
                        y3="-0.2058"
                        z3="-0.4765"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3801"
                        y3="-1.0225"
                        z3="1.4233"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8036"
                        y3="-2.2261"
                        z3="-1.3597"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7521"
                        y3="-3.0913"
                        z3="0.1844"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.6716"
                        y3="-0.1383"
                        z3="1.6515"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.9295"
                        y3="-0.6838"
                        z3="0.5383"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2566"
                        y3="1.6931"
                        z3="0.1836"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.1383"
                        y3="0.6787"
                        z3="-1.2641"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.8265"
                        y3="-3.5603"
                        z3="0.3882"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.4159"
                        y3="-2.9184"
                        z3="0.6989"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.1279"
                        y3="-2.6541"
                        z3="1.8910"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7334"
                        y3="3.2409"
                        z3="-1.1398"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.3996"
                        y3="2.2853"
                        z3="-1.1645"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.5445"
                        y3="-3.7365"
                        z3="0.1265"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.3812"
                        y3="3.8635"
                        z3="-1.5336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.9006"
                        y3="-3.0909"
                        z3="0.4172"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.4963"
                        y3="3.2617"
                        z3="0.9384"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.5236"
                        y3="3.6189"
                        z3="2.3801"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.8056"
                        y3="3.8489"
                        z3="0.7713"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.0058"
                        y3="0.7782"
                        z3="-0.0016"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.5560"
                        y3="-0.1579"
                        z3="-1.4070"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.4345"
                        y3="-0.9586"
                        z3="0.1742"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.22899999999976</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/C21H21NO4/c1-12(23)25-18-8-7-15-11-17-19-14(9-10-22(17)3)5-4-6-16(19)20(15)21(18)26-13(2)24/h4-8,17H,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,15,20,16,17,19,22,11,10,8,24,23,9,13,12,6,21,7,14,18,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:47OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s2s4;s23;s24;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s25;s25;s25;s26;s26;s26;/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-15592.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=000029233.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000029233</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 21 22 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">18 23 21 24 23 24 6 10 15 7 8 27 9 12 13 28 29 11 16 11 30 31 32 33 14 17 14 19 18 34 35 36 20 37 20 38 21 22 39 40 22 41 25 26 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.3669 1.4022 1.3635 1.4036 1.2238 1.2239 1.4862 1.4716 1.4667 1.5324 1.5457 1.1012 1.4087 1.4183 1.5124 1.0981 1.0954 1.5033 1.3981 1.5258 1.0987 1.0974 1.0966 1.0976 1.4809 1.4066 1.4117 1.4035 1.4064 1.0938 1.0964 1.0958 1.3894 1.0869 1.3952 1.084 1.3979 1.3913 1.0871 1.0863 1.3899 1.0865 1.5 1.5 1.0928 1.0937 1.0926 1.0928 1.0937 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">18 21 6 6 10 5 5 5 7 7 8 6 6 9 6 6 6 13 13 28 7 7 11 5 5 5 11 11 30 9 9 9 10 10 32 7 7 14 8 8 14 12 12 13 5 5 5 34 34 35 9 9 20 12 12 20 1 1 14 13 13 22 16 16 17 2 2 18 19 19 21 1 1 3 2 2 4 23 23 23 42 42 43 24 24 24 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">23 24 10 15 15 7 8 27 8 27 27 9 12 12 13 28 29 28 29 29 11 16 16 11 30 31 30 31 31 10 32 33 32 33 33 14 17 17 14 19 19 13 18 18 34 35 36 35 36 36 20 37 37 20 38 38 14 21 21 22 39 39 17 40 40 18 22 22 21 41 41 3 25 25 4 26 26 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">113.896 114.0183 109.8695 112.2563 109.0104 112.947 111.4986 108.8248 108.7649 105.8446 108.7355 120.085 119.41 120.4364 111.4097 110.8883 110.1864 108.2904 108.2839 107.6598 120.6663 119.9037 119.3515 110.1489 110.8034 110.6593 110.4137 107.6546 107.0698 112.6058 109.8992 108.1888 108.7352 109.6002 107.694 119.4795 117.9994 122.5012 119.5162 119.7407 120.7137 118.9961 123.3072 117.6966 111.4899 110.584 112.1792 105.3811 108.817 108.1071 120.1694 120.4411 119.3877 121.3375 122.8246 115.7067 122.8904 115.6556 121.2925 120.3481 120.4338 119.217 120.1388 119.9364 119.9135 120.7932 118.9979 120.2062 119.7121 119.6975 120.5892 125.9737 109.8114 124.2148 125.8528 109.9329 124.2142 109.7168 109.3631 109.7634 108.5853 110.6723 108.7099 109.7073 109.3758 109.7317 108.6291 110.673 108.6947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">23 23 18 18 24 24 21 21 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 5 5 8 8 27 27 5 5 5 7 7 7 27 27 27 6 6 12 12 6 6 9 9 6 6 28 28 29 29 7 7 7 16 16 16 7 7 11 11 5 5 5 30 30 30 31 31 31 7 7 17 17 7 7 14 14 8 8 19 19 8 8 14 14 12 12 13 13 9 9 37 37 12 12 38 38 1 1 14 14 13 13 39 39 2 2 18 18 1 1 1 3 3 3 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">18 18 23 23 21 21 24 24 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">14 21 3 25 18 22 4 26 7 8 27 7 8 27 11 30 31 11 30 31 34 35 36 34 35 36 9 12 9 12 9 12 13 28 29 13 28 29 13 28 29 11 16 11 16 14 17 14 17 14 19 14 19 14 19 10 32 33 10 32 33 20 37 20 37 9 32 33 9 32 33 9 32 33 13 18 13 18 20 38 20 38 12 18 12 18 22 39 22 39 1 21 1 21 17 40 17 40 16 40 16 40 2 22 2 22 21 41 21 41 19 41 19 41 42 43 44 42 43 44 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">90.0022 -85.426 -0.1068 179.999 -90.586 90.0107 -0.1178 179.9975 -50.815 -173.6495 66.4162 -172.2908 64.8747 -55.0595 66.6192 -55.8502 -174.4602 -169.9817 67.5489 -51.061 -66.9511 176.1541 55.3823 171.0826 54.1878 -66.584 20.2965 -162.7013 144.6402 -38.3576 -98.6769 78.3253 178.2645 57.5712 -61.5242 53.0685 -67.6248 173.2798 -61.7485 177.5582 58.4627 -4.8288 178.4133 178.2001 1.4422 3.2866 -178.2946 -179.722 -1.3032 -36.3048 145.6544 85.9004 -92.1404 -157.6311 24.3281 19.2087 140.5905 -102.0761 -164.0156 -42.6338 74.6995 -0.9299 178.5792 -177.7306 1.7785 -49.7282 -171.7703 70.7489 72.9705 -49.0716 -166.5525 -170.4694 67.4885 -49.9924 17.8413 -162.0124 -160.5032 19.643 0.684 -174.9709 179.0519 3.397 -0.0188 179.8431 178.0025 -2.1355 179.6646 -0.7226 1.6477 -178.7395 5.9941 -178.8291 -173.8614 1.3153 0.3071 179.0809 -179.2072 -0.4335 -0.1929 -178.9669 175.7552 -3.0189 -3.871 175.525 -179.3787 0.0174 -0.2618 179.3371 -179.8793 -0.2804 178.8422 -0.753 -0.5646 179.8402 -59.6068 -178.6069 62.2128 120.4967 1.4966 -117.6837 -60.4171 -179.4727 61.3769 119.6959 0.6403 -118.5101</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">275</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= 19701 NPrTT= 101185 LenC2= 16899 LenP2D= 52708.</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= 302 RedAO= T EigKep= 2.66D-04 NBF= 302</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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 23 out of a maximum of 275</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">0.00038 0.00135 0.00276 0.00678 0.00717 0.00829 0.01021 0.01135 0.01284 0.01387 0.01427 0.01558 0.01702 0.01773 0.01808 0.01927 0.02004 0.02103 0.02127 0.02152 0.02168 0.02173 0.02196 0.02215 0.02279 0.02322 0.02612 0.03333 0.03355 0.03961 0.04306 0.04567 0.04730 0.04819 0.05203 0.05596 0.05785 0.06147 0.06444 0.07004 0.07138 0.07213 0.07405 0.07467 0.07575 0.08585 0.08852 0.08995 0.09184 0.09514 0.11500 0.15127 0.15596 0.15847 0.15919 0.15988 0.16001 0.16001 0.16004 0.16006 0.16021 0.16032 0.16054 0.16167 0.16209 0.16617 0.16665 0.18043 0.21155 0.21255 0.22185 0.22418 0.23160 0.23724 0.24050 0.24620 0.24689 0.24748 0.24896 0.25005 0.25259 0.25586 0.25801 0.26588 0.27201 0.27621 0.29157 0.29746 0.30800 0.31631 0.32392 0.32537 0.33309 0.33710 0.33873 0.33934 0.33971 0.34009 0.34059 0.34084 0.34150 0.34237 0.34340 0.34394 0.34450 0.34486 0.34507 0.34533 0.34635 0.35147 0.35177 0.35230 0.35245 0.35424 0.35874 0.36787 0.37497 0.38438 0.40143 0.40831 0.42903 0.43689 0.44569 0.45232 0.45482 0.45746 0.45943 0.46794 0.47015 0.47322 0.49999 0.51454 0.53295 0.92909 0.93581</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.21263217D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00076684 0.00000066</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000062 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="265">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 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 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>
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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">0.000033 0.000005 0.005015 0.000767</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">-3.289530e-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 21 22 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">18 23 21 24 23 24 6 10 15 7 8 27 9 12 13 28 29 11 16 11 30 31 32 33 14 17 14 19 18 34 35 36 20 37 20 38 21 22 39 40 22 41 25 26 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4292 1.4303 1.4266 1.4279 1.2411 1.2412 1.4866 1.4853 1.479 1.5325 1.55 1.1259 1.4159 1.4306 1.5189 1.1086 1.1031 1.5198 1.4168 1.535 1.1206 1.1053 1.1071 1.1076 1.4892 1.42 1.4302 1.411 1.4188 1.1026 1.104 1.1196 1.4096 1.0971 1.4101 1.093 1.4107 1.411 1.0955 1.0956 1.4042 1.0937 1.5096 1.5108 1.1018 1.0996 1.1057 1.1039 1.0992 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">18 21 6 6 10 5 5 5 7 7 8 6 6 9 6 6 6 13 13 28 7 7 11 5 5 5 11 11 30 9 9 9 10 10 32 7 7 14 8 8 14 12 12 13 5 5 5 34 34 35 9 9 20 12 12 20 1 1 14 13 13 22 16 16 17 2 2 18 19 19 21 1 1 3 2 2 4 23 23 23 42 42 43 24 24 24 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">23 24 10 15 15 7 8 27 8 27 27 9 12 12 13 28 29 28 29 29 11 16 16 11 30 31 30 31 31 10 32 33 32 33 33 14 17 17 14 19 19 13 18 18 34 35 36 35 36 36 20 37 37 20 38 38 14 21 21 22 39 39 17 40 40 18 22 22 21 41 41 3 25 25 4 26 26 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">117.5768 118.6328 111.4824 112.4059 111.2162 112.658 112.0495 109.9264 107.1286 107.5286 107.2942 122.0627 117.7184 120.2086 109.5121 107.8846 111.1754 111.4781 109.3229 107.4573 119.9862 119.5291 120.4815 109.8557 111.5959 108.1196 109.873 109.9895 107.3538 111.2217 110.1628 109.5036 110.1078 108.5446 107.1984 118.6295 119.2138 122.0261 118.15 121.4189 120.4131 118.1989 124.1589 117.6374 110.912 109.1027 113.0325 107.4202 108.033 108.1528 120.6058 119.2115 120.178 120.4122 119.5833 119.9725 121.8131 116.9462 121.2407 121.0948 119.3344 119.5707 120.0094 120.1738 119.8135 120.2558 118.8609 120.702 118.7682 121.8802 119.3277 123.2038 109.0525 127.7359 123.3938 108.8485 127.7524 110.8955 109.8249 108.9341 110.6943 107.5377 108.8873 109.924 109.8035 110.1198 109.8908 107.1151 109.9497</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">23 23 18 18 24 24 21 21 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 5 5 8 8 27 27 5 5 5 7 7 7 27 27 27 6 6 12 12 6 6 9 9 6 6 28 28 29 29 7 7 7 16 16 16 7 7 11 11 5 5 5 30 30 30 31 31 31 7 7 17 17 7 7 14 14 8 8 19 19 8 8 14 14 12 12 13 13 9 9 37 37 12 12 38 38 1 1 14 14 13 13 39 39 2 2 18 18 1 1 1 3 3 3 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">18 18 23 23 21 21 24 24 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">14 21 3 25 18 22 4 26 7 8 27 7 8 27 11 30 31 11 30 31 34 35 36 34 35 36 9 12 9 12 9 12 13 28 29 13 28 29 13 28 29 11 16 11 16 14 17 14 17 14 19 14 19 14 19 10 32 33 10 32 33 20 37 20 37 9 32 33 9 32 33 9 32 33 13 18 13 18 20 38 20 38 12 18 12 18 22 39 22 39 1 21 1 21 17 40 17 40 16 40 16 40 2 22 2 22 21 41 21 41 19 41 19 41 42 43 44 42 43 44 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">78.8238 -101.071 3.0528 -176.0036 -69.6586 115.2011 -4.9309 175.8473 -44.5518 -165.4432 75.348 -170.2081 68.9005 -50.3082 66.8339 -55.2836 -173.1272 -166.8542 71.0284 -46.8152 -62.2202 179.6483 59.2831 171.9789 53.8473 -66.5178 11.2232 -167.614 134.8883 -43.949 -110.052 71.1108 -175.3228 63.1753 -54.4094 60.6392 -60.8628 -178.4474 -54.5772 -176.0792 66.3362 0.674 -178.6707 179.4829 0.1382 1.6089 177.5396 -177.2508 -1.3202 -37.8391 140.6236 81.4722 -100.0652 -159.869 18.5937 19.7483 142.1232 -100.2175 -160.9133 -38.5384 79.1209 1.0 -179.7934 -178.3414 0.8652 -52.4798 -174.8865 68.053 70.6565 -51.7502 -168.8107 -171.3756 66.2177 -50.8428 25.4265 -155.4009 -150.384 28.7886 1.3897 -176.5526 177.1764 -0.7658 -5.6215 175.1514 175.8998 -3.3274 -178.2831 1.6521 0.1452 -179.9196 5.1492 -174.9605 -175.6739 4.2164 -0.9382 178.3932 179.8629 -0.8057 -0.2729 -179.6068 177.6614 -1.6725 2.9316 177.9815 -176.9638 -1.914 2.2485 -179.5413 -177.6865 0.5237 173.7384 -4.5184 -1.3795 -179.6363 -41.7816 -164.4464 76.3801 139.2168 16.5519 -102.6215 -61.6053 177.3866 56.1799 119.2164 -1.7917</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.9752" y3="1.2946" z3="0.0803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.8162"
                                 y3="-0.6398"
                                 z3="0.4018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.6610" y3="1.2182" z3="2.3988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.1429"
                                 y3="-0.8156"
                                 z3="-1.9096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.9949"
                                 y3="-1.4565"
                                 z3="0.1265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.5740"
                                 y3="-1.0770"
                                 z3="0.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.2358"
                                 y3="0.3104"
                                 z3="-0.2153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6109"
                                 y3="-2.1116"
                                 z3="-0.2847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.2625"
                                 y3="1.2448"
                                 z3="-0.4545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.8774"
                                 y3="-0.3779"
                                 z3="0.5992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.7049"
                                 y3="0.8624"
                                 z3="-0.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.8786"
                                 y3="0.6648"
                                 z3="-0.4250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.1665"
                                 y3="-1.7020"
                                 z3="-0.1024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.1833"
                                 y3="-0.3361"
                                 z3="-0.1728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.3480"
                                 y3="-2.7005"
                                 z3="0.8185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.9466"
                                 y3="2.5209"
                                 z3="-0.9304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.6000"
                                 y3="1.9585"
                                 z3="-0.9018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.5367"
                                 y3="0.0021"
                                 z3="0.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.8164"
                                 y3="-2.6845"
                                 z3="0.0934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.6214"
                                 y3="2.8761"
                                 z3="-1.1496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.5087"
                                 y3="-0.9800"
                                 z3="0.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.1499"
                                 y3="-2.3223"
                                 z3="0.2555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.9944"
                                 y3="1.8135"
                                 z3="1.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.5653"
                                 y3="-0.5866"
                                 z3="-0.7840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.4880"
                                 y3="3.2298"
                                 z3="1.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.9832"
                                 y3="-0.2058"
                                 z3="-0.4765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3801"
                                 y3="-1.0225"
                                 z3="1.4233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8036"
                                 y3="-2.2261"
                                 z3="-1.3597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.7521"
                                 y3="-3.0913"
                                 z3="0.1844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.6716"
                                 y3="-0.1383"
                                 z3="1.6515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.9295"
                                 y3="-0.6838"
                                 z3="0.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.2566"
                                 y3="1.6931"
                                 z3="0.1836">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.1383"
                                 y3="0.6787"
                                 z3="-1.2641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.8265"
                                 y3="-3.5603"
                                 z3="0.3882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.4159"
                                 y3="-2.9184"
                                 z3="0.6989">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.1279"
                                 y3="-2.6541"
                                 z3="1.8910">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.7334"
                                 y3="3.2409"
                                 z3="-1.1398">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.3996"
                                 y3="2.2853"
                                 z3="-1.1645">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.5445"
                                 y3="-3.7365"
                                 z3="0.1265">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.3812"
                                 y3="3.8635"
                                 z3="-1.5336">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.9006"
                                 y3="-3.0909"
                                 z3="0.4172">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.4963"
                                 y3="3.2617"
                                 z3="0.9384">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.5236"
                                 y3="3.6189"
                                 z3="2.3801">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.8056"
                                 y3="3.8489"
                                 z3="0.7713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.0058"
                                 y3="0.7782"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.5560"
                                 y3="-0.1579"
                                 z3="-1.4070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.4345"
                                 y3="-0.9586"
                                 z3="0.1742">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.22899999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO4/c1-12(23)25-18-8-7-15-11-17-19-14(9-10-22(17)3)5-4-6-16(19)20(15)21(18)26-13(2)24/h4-8,17H,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,15,20,16,17,19,22,11,10,8,24,23,9,13,12,6,21,7,14,18,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:47OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s2s4;s23;s24;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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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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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4276 0.6672 1.0614</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3246</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.0591 -130.7983 -167.1235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7542 0.2004 -4.8361</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.2679 9.5287 -26.7965 4.7542 0.2004 -4.8361</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">81.1204 9.2438 -12.5957 19.3092 16.6414 31.7800 -24.4357 8.2762 4.3051 8.8172</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7727.1318 -2663.5049 -976.5052 -90.0058 -12.5193 -62.6220 -5.8484 39.3579 1.9173 -1823.2820 -1767.6602 -636.4762 -60.8706 58.8696 3.1405</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.051549"
                                 y3="1.137904"
                                 z3="0.083321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.860709"
                                 y3="-0.956126"
                                 z3="0.329412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.334446"
                                 y3="1.213019"
                                 z3="2.321719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.244601"
                                 y3="-0.027314"
                                 z3="-1.796637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.983988"
                                 y3="-1.396341"
                                 z3="0.340697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.528693"
                                 y3="-1.092828"
                                 z3="0.345494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.213172"
                                 y3="0.294856"
                                 z3="-0.223062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.717129"
                                 y3="-2.1210"
                                 z3="-0.48317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.225696"
                                 y3="1.252044"
                                 z3="-0.474615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.781844"
                                 y3="-0.242613"
                                 z3="0.828865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.676626"
                                 y3="0.922034"
                                 z3="-0.165447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.847153"
                                 y3="0.596381"
                                 z3="-0.522598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.233575"
                                 y3="-1.82598"
                                 z3="-0.345193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.181171"
                                 y3="-0.457951"
                                 z3="-0.302189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.305665"
                                 y3="-2.627046"
                                 z3="1.095171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.876624"
                                 y3="2.508851"
                                 z3="-1.027589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
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                           <bond atomRefs2="a7 a9" order="S"/>
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                           <bond atomRefs2="a10 a31" order="S"/>
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                           <bond atomRefs2="a15 a36" order="S"/>
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                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.22899999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO4/c1-12(23)25-18-8-7-15-11-17-19-14(9-10-22(17)3)5-4-6-16(19)20(15)21(18)26-13(2)24/h4-8,17H,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,15,20,16,17,19,22,11,10,8,24,23,9,13,12,6,21,7,14,18,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:47OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s2s4;s23;s24;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.783125 0.000000 6.811888 8.507588 5.906704 9.422339 2.164929 2.705823 3.048939 4.213537 2.865295 1.120610 2.186629 4.336057 5.119318 5.129446 2.823400 4.068122 5.209091 6.304149 6.297588 5.100067 7.296769 7.312276 6.543168 9.443812 7.504778 10.639349 2.650179 4.663640 4.568219 0.000000 8.111508 9.720951 7.518202 10.452883 2.109173 3.396390 3.894192 4.619365 3.472972 1.105251 2.176606 5.320693 5.878570 6.139636 2.571287 4.691008 6.174707 7.464933 7.035157 5.915239 8.404603 8.233581 8.052727 10.609556 9.026258 11.908483 3.773377 4.749868 4.812804 1.793376 0.000000 7.278134 9.468985 6.878876 9.828839 3.432498 3.945162 3.376834 5.300110 2.166867 2.179515 1.107115 4.577272 6.179957 5.860129 4.609759 2.729537 4.856054 7.047861 7.550775 4.107290 8.276440 8.510701 7.138134 10.109663 7.749462 11.364815 4.399548 5.286031 5.961833 2.471613 2.558999 0.000000 7.362552 9.307833 7.396781 9.491403 2.770911 3.493082 3.129495 4.482819 2.158827 2.159725 1.107623 4.389088 5.592337 5.546813 4.032323 2.983699 4.828652 6.881886 6.926015 4.263242 7.999129 8.031418 7.554923 9.905381 8.325131 11.282799 4.328760 4.159096 5.100926 3.086959 2.436109 1.782611 0.000000 7.507316 8.099551 7.188623 9.115134 2.137107 2.753147 4.216123 2.757505 4.922962 3.407408 4.581408 5.198368 4.081650 5.117920 1.102614 6.312724 6.527441 6.353979 4.662518 6.999638 6.737716 6.021702 7.788508 9.155317 9.141084 10.466624 3.015281 3.163914 2.089167 3.845171 3.573978 5.509439 4.698581 0.000000 8.479682 9.466329 7.935032 10.429855 2.115381 3.411435 4.619432 4.046945 4.843883 2.637206 3.981534 5.891992 5.438092 6.199627 1.103995 6.233920 7.072358 7.508140 6.246222 7.216678 8.109393 7.571202 8.580196 10.498467 9.806248 11.805099 3.681264 4.303765 3.699385 3.139868 2.276813 4.688541 4.061167 1.778599 0.000000 7.395159 8.227705 6.539863 9.491487 2.176327 2.769896 4.139690 3.524588 4.715703 2.804686 4.261279 5.216478 4.584777 5.293587 1.119553 6.109730 6.506669 6.439568 5.291493 6.882239 6.961805 6.478374 7.339283 9.378986 8.634392 10.576605 2.481523 4.219385 3.161851 2.725833 2.997891 4.945038 4.738861 1.798174 1.800653 0.000000 6.230694 8.757918 6.454337 8.580409 4.908974 4.751330 3.437511 5.758298 2.174369 4.197351 2.745815 3.931024 6.187002 5.418777 6.346091 1.097081 3.437449 6.357555 7.583937 2.178398 7.723729 8.270706 6.264352 9.058317 6.518124 10.281915 5.321425 5.544480 6.720140 4.465682 4.881728 2.551000 3.031118 7.006344 6.687897 6.745477 0.000000 2.323364 4.828896 3.891127 4.303718 5.929080 4.711967 3.449098 4.828092 3.928565 6.182030 5.447848 2.177984 4.097724 2.767022 7.166596 3.431902 1.093018 2.818430 5.069550 2.173261 4.110371 5.084521 3.060305 4.825882 3.423997 6.034314 4.991869 4.846985 5.887491 6.233600 7.244401 5.932970 5.890007 7.341834 8.031455 7.379460 4.339897 0.000000 5.325425 4.602506 5.814539 5.686594 5.068607 4.090718 4.935616 2.760792 6.295420 6.421765 6.990404 4.672863 2.169219 3.453536 5.042063 7.233228 5.888746 3.899065 1.095517 7.061460 3.416160 2.171817 6.090029 5.611452 7.532295 6.857729 4.099655 3.312067 2.418806 6.609890 7.151794 8.000773 7.239558 4.313585 6.027458 5.176860 8.271939 6.078828 0.000000 4.642200 7.297941 5.508059 6.701210 6.211558 5.459081 3.927933 6.051115 3.447350 5.939605 4.725163 3.446752 5.874263 4.715469 7.645578 2.177151 2.173713 5.169895 7.101539 1.095631 6.533027 7.393428 4.868518 7.279250 4.791761 8.397383 5.909098 5.871945 7.144298 6.068740 6.852959 4.827241 5.067031 8.083354 8.261589 7.961763 2.511841 2.501038 7.999553 0.000000 4.581756 2.646522 5.348946 4.061783 7.107663 5.838388 6.246288 4.748464 7.641499 8.275714 8.656163 5.443360 3.456949 3.957280 7.259862 8.267267 6.315641 3.430776 2.194825 7.692462 2.161590 1.093709 5.410743 3.642788 6.707259 4.633616 5.626046 5.296225 4.760228 8.267558 9.157507 9.562454 9.048284 6.685656 8.316853 7.203007 9.362238 6.084194 2.529411 8.442056 0.000000 2.535064 4.253729 3.261974 4.226439 8.656444 7.285792 6.334120 7.451721 6.938303 8.815538 8.367090 5.084172 6.277955 4.954840 9.627138 6.471753 4.466905 3.940008 6.704827 5.286927 4.610849 6.004477 2.163246 4.022214 1.101842 4.305941 7.017433 7.862475 8.307513 8.451372 9.912693 8.639496 9.084825 9.822496 10.605803 9.455615 7.240020 3.693435 7.791225 5.258898 6.674154 0.000000 3.333563 5.153740 2.658582 5.739755 8.403099 7.137860 6.267039 7.622046 6.759635 8.347898 8.025977 5.291240 6.618516 5.338166 9.293219 6.389660 4.850114 4.564223 7.164117 5.469512 5.347928 6.632632 2.148089 5.344498 1.099649 5.583504 6.670426 8.190252 8.423010 7.780555 9.403746 8.140741 8.899919 9.645909 10.226273 8.956143 7.078118 4.434489 8.209121 5.545976 7.351647 1.810974 0.000000 2.776568 5.277160 3.067931 5.279278 7.660441 6.434711 5.286477 6.910336 5.609534 7.580605 6.986036 4.236759 6.026320 4.616666 8.759513 4.997425 3.424381 4.078144 6.799474 3.903611 5.169502 6.453753 2.141211 5.278808 1.105676 5.875735 6.239997 7.268974 7.856495 7.206709 8.650014 7.119348 7.739099 9.119135 9.645620 8.628612 5.657989 2.943568 7.875063 3.837949 7.318503 1.780672 1.794132 0.000000 3.969472 2.661520 4.868513 3.168652 10.130298 8.645238 8.210939 8.232268 9.259087 10.745135 10.649590 6.901208 6.738520 5.954499 10.749013 9.179292 6.831043 4.536060 6.371598 8.056936 3.994900 5.094882 4.255114 2.153552 4.401942 1.103931 8.275125 8.739212 8.769407 10.438345 11.824051 11.193531 11.284876 10.598895 11.839176 10.521543 10.137736 6.009640 7.260720 8.267009 5.139694 3.679208 4.773564 5.333842 0.000000 4.746938 3.344298 6.235673 2.643799 10.866978 9.392008 8.894664 8.771096 9.923034 11.582294 11.364794 7.513860 7.277491 6.563811 11.552620 9.755573 7.323329 5.201880 6.835995 8.539891 4.578958 5.543089 5.436656 2.148472 5.511545 1.099202 9.208796 9.088518 9.330343 11.428489 12.657654 11.977851 11.861182 11.300815 12.629750 11.476046 10.701095 6.381651 7.669050 8.653524 5.481794 4.620487 6.089988 6.242198 1.803498 0.000000 4.900822 2.621322 5.944082 3.188738 10.475294 9.011645 8.797653 8.317221 9.982222 11.298831 11.322722 7.532774 6.801053 6.346300 10.947354 10.061912 7.671569 4.995876 6.097561 9.001245 4.004693 4.700110 5.472722 2.155703 5.927178 1.103487 8.689067 8.791518 8.693396 11.086909 12.338529 11.997598 11.867054 10.621003 12.045853 10.767452 11.081815 6.895694 6.804076 9.315984 4.388404 5.273366 6.386802 6.812377 1.775766 1.803784 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3804151 0.1381782 0.1153735</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= 292 292 292 292 292 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="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= 19701 NPrTT= 101185 LenC2= 16914 LenP2D= 52679.</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= 302 RedAO= T EigKep= 3.11D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 292 292 292 292 292 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">-1166.46282985129</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.61275114837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149921297078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.67492527685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062174128486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.17627677747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.498648499383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.93885739109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.762580613624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97185905223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033001661143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97544061823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003581565997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97560798191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167363683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97566395702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055975104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97567752609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013569070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97554665556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000130870526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97554649743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000158131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97554714657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000649134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97554736256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97554741970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97554742160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97554742168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.97554742177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-1166.97554742</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">1.162756334380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.445656561527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.754247562301e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1060896777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      296484 IEndB=      296484 NGot=  4160749568 MDV=  3113761704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3113761704 LenY=  3113670059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  45753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.68230189e-01 2.62510371e-01 4.17601694e-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 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007632230 0.030599770 -0.003722265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030461322 0.012000166 0.006844841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010292751 -0.022785917 0.017364013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019877854 -0.007500732 -0.022820660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002515379 0.000821254 -0.004750356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002642874 -0.001650714 -0.016909062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008620529 -0.006026824 0.005187821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001926076 0.003542614 0.006223245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001694945 -0.006285722 -0.001188546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003523186 0.005725281 -0.011336156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000588553 -0.000446225 0.003919249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003289644 -0.003408130 0.001703227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006270905 -0.008589856 -0.001600932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005240818 0.006019870 -0.001135074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000318907 -0.007377748 -0.008396193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005540521 0.007077287 -0.000252006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007507188 0.008226753 -0.007113793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005488493 -0.034196939 -0.002942857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006000407 0.000271510 0.001308209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002619584 0.005757892 -0.002973662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038420137 -0.018636022 -0.000227180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004725042 -0.010496211 -0.000331686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012054268 0.033758845 0.000052881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032470703 0.010244962 0.008347282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001074302 0.000794807 0.004233969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002040722 0.000242865 -0.003871398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985831 -0.002408943 0.014573797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007032594 0.001345743 -0.005574132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001465800 -0.005107937 0.000962926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002486563 0.004409191 0.013194238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003561687 -0.006196312 -0.000042134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004039158 0.005980824 0.001020010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004388664 -0.002193323 -0.004466517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005101810 -0.004110106 -0.001574781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005521048 0.002514985 -0.001003891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002804623 -0.001197009 0.014632192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006600935 0.003174692 -0.000236969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007699570 -0.004248875 0.001952182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326121 -0.004777641 0.000557680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247155 0.005519038 -0.002239366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006254752 -0.001777424 0.000707489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004651859 0.003076122 -0.006326552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456766 0.000836943 0.004069142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001129107 0.004896956 -0.006699933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002152686 0.003978287 0.007092048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460743 -0.000156531 -0.003889622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625718 -0.001241517 0.007679281</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038420137</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009509012</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">-1166.99729877352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99731922202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020448508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99731916077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99731923830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99731924545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99731924635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99731924663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99731924656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000074</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">-1166.99731925</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.161360069687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.414576919778e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.739717607520e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1060896777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      296484 IEndB=      296484 NGot=  4160749568 MDV=  3113761704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3113761704 LenY=  3113670059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  45753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="302">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="302">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="302">-18.814199 -18.813833 -18.769786 -18.768720 -13.992200 -10.039495 -10.038505 -9.973364 -9.972164 -9.934562 -9.927211 -9.921992 -9.919767 -9.917532 -9.916366 -9.913749 -9.913692 -9.912521 -9.912001 -9.911985 -9.911289 -9.902524 -9.901610 -9.901110 -9.899229 -9.897483 -1.021343 -1.010884 -0.949551 -0.942063 -0.848484 -0.801711 -0.776441 -0.737852 -0.716227 -0.705435 -0.701313 -0.687310 -0.672312 -0.658221 -0.639120 -0.610704 -0.591179 -0.578512 -0.560392 -0.554756 -0.541905 -0.514608 -0.500934 -0.486645 -0.458447 -0.451219 -0.444325 -0.443161 -0.436091 -0.431814 -0.420482 -0.417534 -0.415450 -0.413121 -0.405480 -0.399489 -0.394268 -0.389931 -0.380777 -0.375509 -0.368788 -0.367392 -0.359714 -0.357930 -0.354464 -0.343962 -0.343416 -0.341513 -0.336444 -0.331596 -0.330208 -0.325016 -0.320541 -0.315842 -0.310288 -0.297025 -0.285177 -0.276942 -0.273134 -0.264438 -0.250645 -0.238669 -0.234959 -0.217193 -0.211897 -0.199308 -0.166625 -0.069031 -0.057333 -0.050475 -0.039672 -0.029003 -0.009460 0.039521 0.072524 0.077781 0.083163 0.087469 0.090981 0.098532 0.105805 0.109145 0.112119 0.117932 0.123544 0.124560 0.128769 0.131539 0.135268 0.139321 0.142813 0.147716 0.151076 0.157731 0.159875 0.162947 0.164344 0.165645 0.169167 0.171398 0.175866 0.178967 0.188693 0.190394 0.194092 0.202320 0.207600 0.211511 0.216157 0.219784 0.226851 0.231460 0.234828 0.235980 0.241424 0.251928 0.257376 0.260452 0.260988 0.264956 0.269890 0.273245 0.280382 0.284173 0.288630 0.298904 0.304309 0.307660 0.310920 0.323555 0.329130 0.330187 0.332715 0.339616 0.348696 0.350375 0.352393 0.355835 0.359741 0.366328 0.368317 0.376597 0.378262 0.383709 0.389308 0.391091 0.394236 0.396584 0.409722 0.411529 0.417261 0.424536 0.430788 0.434639 0.442185 0.446770 0.458524 0.463069 0.477737 0.480246 0.496110 0.497380 0.503201 0.512156 0.519916 0.521781 0.542459 0.545988 0.551147 0.556763 0.567396 0.576245 0.581493 0.594700 0.604574 0.616506 0.620704 0.630194 0.631462 0.644720 0.657264 0.665294 0.670517 0.672548 0.688554 0.705930 0.726274 0.752812 0.758450 0.767122 0.786616 0.789310 0.809655 0.818824 0.847726 0.849305 0.863169 0.867044 0.871932 0.883316 0.893124 0.900171 0.908245 0.919154 0.939564 0.944887 0.954086 0.964688 0.972625 0.980676 0.988570 0.997006 1.003473 1.005520 1.012832 1.033840 1.047777 1.055269 1.071686 1.073103 1.079437 1.089844 1.096114 1.107067 1.115716 1.131142 1.143181 1.155899 1.165874 1.188576 1.201144 1.206725 1.222158 1.250750 1.269040 1.284737 1.297591 1.300498 1.306977 1.333257 1.374600 1.410895 1.426229 1.472452 1.494574 1.640188 1.657385 1.670238 1.762653 1.786304 22.302302 22.359809 22.376771 22.461534 22.539863 22.564701 22.583047 22.592587 22.601951 22.605555 22.615484 22.641208 22.653581 22.667925 22.693082 22.710560 22.715150 22.742012 22.754244 22.805914 22.829723 31.569424 41.517775 41.524325 41.546962 41.554755</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="302">29.114974 29.115134 29.116616 29.116679 22.049011 15.958197 15.958440 15.954047 15.954948 15.957789 15.952251 15.953414 15.958043 15.952979 15.953928 15.954757 15.954827 15.954105 15.956891 15.952453 15.953820 15.955106 15.955161 15.954266 15.953717 15.955900 2.452810 2.545098 2.782097 2.850145 1.665112 1.556832 1.535128 1.535849 1.604617 1.545761 1.558084 1.557246 1.632769 1.659213 1.606690 1.549623 1.687173 1.535257 1.600389 1.564809 1.646229 1.570748 1.640374 1.415198 1.255590 1.402986 1.475097 1.595811 1.287506 1.288790 1.501304 1.662740 1.261619 1.454169 1.699386 1.290953 1.234453 1.364860 1.334563 1.089770 1.319814 1.382295 1.337436 1.629144 1.325757 1.695323 1.319666 1.563319 1.577261 1.286242 1.401788 1.517592 1.362624 1.392333 1.504702 1.425091 1.705545 1.932396 1.872934 2.155600 1.354314 2.363889 2.318207 1.581905 1.310152 1.326202 1.654198 1.467190 2.112535 2.238496 1.745103 1.502438 1.547253 2.344545 1.574251 1.358143 1.766248 1.382023 1.252866 1.462975 1.294535 1.497746 1.559220 1.452847 1.190439 1.744335 1.170518 1.154585 1.180636 1.259276 1.259735 1.291705 1.575742 1.357705 1.342814 1.388894 1.385063 1.224834 1.260974 1.169994 1.413938 1.757303 1.260644 1.520135 1.773828 2.084954 1.376769 1.262842 1.292243 1.648205 1.327721 1.582034 1.627388 1.325183 1.431746 1.315838 1.683010 1.593508 1.543028 1.433262 1.359542 1.474518 1.534913 1.269952 1.552056 1.540549 1.705138 1.717541 1.792797 1.678526 1.784676 1.704513 1.659038 1.721405 1.818491 1.899321 2.080773 1.958444 1.821319 1.991378 2.210614 2.008431 2.013066 2.051852 1.725562 2.044409 1.849952 1.871701 1.671151 1.993580 1.844463 1.744020 2.410623 2.314309 1.856469 2.028909 1.992274 2.177092 2.423970 1.932999 2.638356 1.970183 2.673274 2.376094 1.989703 2.289608 2.022855 2.154283 2.068167 2.114904 2.251006 2.404411 1.952945 2.231355 2.073062 2.995679 2.477845 2.647290 2.495357 3.233208 2.350975 2.559119 2.336701 2.332778 2.529083 2.276412 2.372743 2.350860 2.281860 2.230895 2.367021 2.442268 2.308002 2.355940 2.505478 2.885736 2.764149 2.639669 2.603493 2.729276 2.897449 2.564789 2.862626 2.844364 2.899729 2.967578 2.786108 2.932594 2.798681 2.881979 2.706699 2.947437 2.843236 2.797379 2.878387 2.758687 2.630892 2.596024 2.762841 2.719405 2.755519 2.713820 2.728656 2.821485 2.663052 2.858229 2.711721 2.710077 2.746181 2.855515 2.700636 2.800417 3.048647 3.077032 3.075075 2.913137 2.959789 2.945763 2.756637 2.970384 3.227290 2.977561 2.903007 2.975281 3.012818 4.107345 5.119779 4.989161 5.377843 5.435616 57.407532 57.405843 57.405783 57.406343 57.405190 57.409151 57.405081 57.403398 57.390433 57.391960 57.401756 57.406291 57.410821 57.395266 57.394484 57.395601 57.400695 57.398991 57.396306 57.385724 57.392591 80.071042 105.844561 105.844621 105.843960 105.841537</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.161360069687D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13918S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 09:37:54 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.271516 -0.255453 -0.184905 -0.188811 -0.088606 -0.156747 0.032245 -0.686396 0.319680 -0.413888 -0.543539 0.191910 0.411228 0.099808 -0.664000 -0.429345 -0.397737 0.108650 -0.468259 -0.264783 0.249231 -0.354669 0.259834 0.231678 -0.768992 -0.758325 0.223004 0.260906 0.227847 0.198828 0.223284 0.211609 0.243573 0.236875 0.232143 0.194352 0.242496 0.278082 0.246419 0.231621 0.247424 0.244288 0.250582 0.252585 0.246363 0.249834 0.249586</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.06903 -0.05733 -0.05047 -0.03967 -0.02900 -0.00946 0.03952 0.07252 0.07778 0.08316 0.08747 0.09098 0.09853 0.10580 0.10915 0.11212 0.11793 0.12354 0.12456 0.12877 0.13154 0.13527 0.13932 0.14281 0.14772 0.15108 0.15773 0.15987 0.16295 0.16434 0.16565 0.16917 0.17140 0.17587 0.17897 0.18869 0.19039 0.19409 0.20232 0.20760 0.21151 0.21616 0.21978 0.22685 0.23146 0.23483 0.23598 0.24142 0.25193 0.25738 0.26045 0.26099 0.26496 0.26989 0.27325 0.28038 0.28417 0.28863 0.29890 0.30431 0.30766 0.31092 0.32356 0.32913 0.33019 0.33272 0.33962 0.34870 0.35038 0.35239 0.35584 0.35974 0.36633 0.36832 0.37660 0.37826 0.38371 0.38931 0.39109 0.39424 0.39658 0.40972 0.41153 0.41726 0.42454 0.43079 0.43464 0.44218 0.44677 0.45852 0.46307 0.47774 0.48025 0.49611 0.49738 0.50320 0.51216 0.51992 0.52178 0.54246 0.54599 0.55115 0.55676 0.56740 0.57625 0.58149 0.59470 0.60457 0.61651 0.62070 0.63019 0.63146 0.64472 0.65726 0.66529 0.67052 0.67255 0.68855 0.70593 0.72627 0.75281 0.75845 0.76712 0.78662 0.78931 0.80966 0.81882 0.84773 0.84931 0.86317 0.86704 0.87193 0.88332 0.89312 0.90017 0.90825 0.91915 0.93956 0.94489 0.95409 0.96469 0.97263 0.98068 0.98857 0.99701 1.00347 1.00552 1.01283 1.03384 1.04778 1.05527 1.07169 1.07310 1.07944 1.08984 1.09611 1.10707 1.11572 1.13114 1.14318 1.15590 1.16587 1.18858 1.20114 1.20672 1.22216 1.25075 1.26904 1.28474 1.29759 1.30050 1.30698 1.33326 1.37460 1.41090 1.42623 1.47245 1.49457 1.64019 1.65739 1.67024 1.76265 1.78630 22.30230 22.35981 22.37677 22.46153 22.53986 22.56470 22.58305 22.59259 22.60195 22.60555 22.61548 22.64121 22.65358 22.66793 22.69308 22.71056 22.71515 22.74201 22.75424 22.80591 22.82972 31.56942 41.51778 41.52433 41.54696 41.55476</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="302">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="302">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="302">-18.81420 -18.81383 -18.76979 -18.76872 -13.99220 -10.03950 -10.03851 -9.97336 -9.97216 -9.93456 -9.92721 -9.92199 -9.91977 -9.91753 -9.91637 -9.91375 -9.91369 -9.91252 -9.91200 -9.91198 -9.91129 -9.90252 -9.90161 -9.90111 -9.89923 -9.89748 -1.02134 -1.01088 -0.94955 -0.94206 -0.84848 -0.80171 -0.77644 -0.73785 -0.71623 -0.70543 -0.70131 -0.68731 -0.67231 -0.65822 -0.63912 -0.61070 -0.59118 -0.57851 -0.56039 -0.55476 -0.54191 -0.51461 -0.50093 -0.48665 -0.45845 -0.45122 -0.44432 -0.44316 -0.43609 -0.43181 -0.42048 -0.41753 -0.41545 -0.41312 -0.40548 -0.39949 -0.39427 -0.38993 -0.38078 -0.37551 -0.36879 -0.36739 -0.35971 -0.35793 -0.35446 -0.34396 -0.34342 -0.34151 -0.33644 -0.33160 -0.33021 -0.32502 -0.32054 -0.31584 -0.31029 -0.29702 -0.28518 -0.27694 -0.27313 -0.26444 -0.25065 -0.23867 -0.23496 -0.21719 -0.21190 -0.19931 -0.16662 -0.06903 -0.05733 -0.05047 -0.03967 -0.02900 -0.00946 0.03952 0.07252 0.07778 0.08316 0.08747 0.09098 0.09853 0.10580 0.10915 0.11212 0.11793 0.12354 0.12456 0.12877 0.13154 0.13527 0.13932 0.14281 0.14772 0.15108 0.15773 0.15987 0.16295 0.16434 0.16565 0.16917 0.17140 0.17587 0.17897 0.18869 0.19039 0.19409 0.20232 0.20760 0.21151 0.21616 0.21978 0.22685 0.23146 0.23483 0.23598 0.24142 0.25193 0.25738 0.26045 0.26099 0.26496 0.26989 0.27325 0.28038 0.28417 0.28863 0.29890 0.30431 0.30766 0.31092 0.32356 0.32913 0.33019 0.33272 0.33962 0.34870 0.35038 0.35239 0.35584 0.35974 0.36633 0.36832 0.37660 0.37826 0.38371 0.38931 0.39109 0.39424 0.39658 0.40972 0.41153 0.41726 0.42454 0.43079 0.43464 0.44218 0.44677 0.45852 0.46307 0.47774 0.48025 0.49611 0.49738 0.50320 0.51216 0.51992 0.52178 0.54246 0.54599 0.55115 0.55676 0.56740 0.57625 0.58149 0.59470 0.60457 0.61651 0.62070 0.63019 0.63146 0.64472 0.65726 0.66529 0.67052 0.67255 0.68855 0.70593 0.72627 0.75281 0.75845 0.76712 0.78662 0.78931 0.80966 0.81882 0.84773 0.84931 0.86317 0.86704 0.87193 0.88332 0.89312 0.90017 0.90825 0.91915 0.93956 0.94489 0.95409 0.96469 0.97263 0.98068 0.98857 0.99701 1.00347 1.00552 1.01283 1.03384 1.04778 1.05527 1.07169 1.07310 1.07944 1.08984 1.09611 1.10707 1.11572 1.13114 1.14318 1.15590 1.16587 1.18858 1.20114 1.20672 1.22216 1.25075 1.26904 1.28474 1.29759 1.30050 1.30698 1.33326 1.37460 1.41090 1.42623 1.47245 1.49457 1.64019 1.65739 1.67024 1.76265 1.78630 22.30230 22.35981 22.37677 22.46153 22.53986 22.56470 22.58305 22.59259 22.60195 22.60555 22.61548 22.64121 22.65358 22.66793 22.69308 22.71056 22.71515 22.74201 22.75424 22.80591 22.82972 31.56942 41.51778 41.52433 41.54696 41.55476</array>
                        <matrix cols="302"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21NO4/c1-12(23)25-18-8-7-15-11-17-19-14(9-10-22(17)3)5-4-6-16(19)20(15)21(18)26-13(2)24/h4-8,17H,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,15,20,16,17,19,22,11,10,8,24,23,9,13,12,6,21,7,14,18,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:47OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s2s4;s23;s24;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029233</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H21NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.05155"
                        y3="1.1379"
                        z3="0.08332"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.86071"
                        y3="-0.95613"
                        z3="0.32941"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.33445"
                        y3="1.21302"
                        z3="2.32172"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.2446"
                        y3="-0.02731"
                        z3="-1.79664"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.98399"
                        y3="-1.39634"
                        z3="0.3407"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.52869"
                        y3="-1.09283"
                        z3="0.34549"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.21317"
                        y3="0.29486"
                        z3="-0.22306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71713"
                        y3="-2.1210"
                        z3="-0.48317"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2257"
                        y3="1.25204"
                        z3="-0.47462"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.78184"
                        y3="-0.24261"
                        z3="0.82887"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.67663"
                        y3="0.92203"
                        z3="-0.16545"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.84715"
                        y3="0.59638"
                        z3="-0.5226"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.23358"
                        y3="-1.82598"
                        z3="-0.34519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.18117"
                        y3="-0.45795"
                        z3="-0.30219"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.30567"
                        y3="-2.62705"
                        z3="1.09517"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.87662"
                        y3="2.50885"
                        z3="-1.02759"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.52531"
                        y3="1.85324"
                        z3="-1.0998"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.55535"
                        y3="-0.19388"
                        z3="-0.06772"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.71505"
                        y3="-2.86395"
                        z3="-0.22875"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.53608"
                        y3="2.8047"
                        z3="-1.3477"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.49549"
                        y3="-1.24118"
                        z3="0.02911"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.08778"
                        y3="-2.5816"
                        z3="-0.06492"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.85769"
                        y3="1.77728"
                        z3="1.34797"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.65381"
                        y3="-0.29272"
                        z3="-0.65533"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.36207"
                        y3="3.19773"
                        z3="1.26449"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.01945"
                        y3="-0.01139"
                        z3="-0.07365"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.13339"
                        y3="-1.12547"
                        z3="1.39917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.04945"
                        y3="-2.04628"
                        z3="-1.53816"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.91724"
                        y3="-3.15186"
                        z3="-0.14541"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.44513"
                        y3="0.09164"
                        z3="1.84408"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.83443"
                        y3="-0.56694"
                        z3="0.92086"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.19344"
                        y3="1.81436"
                        z3="0.23749"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.19794"
                        y3="0.63569"
                        z3="-1.09983"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.8207"
                        y3="-3.50616"
                        z3="0.63941"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.39604"
                        y3="-2.7967"
                        z3="1.06177"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.99323"
                        y3="-2.57675"
                        z3="2.16907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.66492"
                        y3="3.24792"
                        z3="-1.21721"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.50821"
                        y3="2.06805"
                        z3="-1.3833"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.37797"
                        y3="-3.90568"
                        z3="-0.26536"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.27765"
                        y3="3.76886"
                        z3="-1.79937"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.83486"
                        y3="-3.37594"
                        z3="0.01924"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.31362"
                        y3="3.24498"
                        z3="0.71098"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.48017"
                        y3="3.61163"
                        z3="2.27641"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.62445"
                        y3="3.80847"
                        z3="0.71183"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.92566"
                        y3="0.65545"
                        z3="0.8011"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.65894"
                        y3="0.45776"
                        z3="-0.8347"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.48157"
                        y3="-0.94874"
                        z3="0.28062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.22899999999976</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/C21H21NO4/c1-12(23)25-18-8-7-15-11-17-19-14(9-10-22(17)3)5-4-6-16(19)20(15)21(18)26-13(2)24/h4-8,17H,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,15,20,16,17,19,22,11,10,8,24,23,9,13,12,6,21,7,14,18,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:47OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s2s4;s23;s24;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s25;s25;s25;s26;s26;s26;/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-17838.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=000029233-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000029233</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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 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">0.000156 0.000035 0.062509 0.012184</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">-3.328121e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2346.5018978241</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">708</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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="2.051549"
                                 y3="1.137904"
                                 z3="0.083321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.860709"
                                 y3="-0.956126"
                                 z3="0.329412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.334446"
                                 y3="1.213019"
                                 z3="2.321719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.244601"
                                 y3="-0.027314"
                                 z3="-1.796637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.983988"
                                 y3="-1.396341"
                                 z3="0.340697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.528693"
                                 y3="-1.092828"
                                 z3="0.345494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.213172"
                                 y3="0.294856"
                                 z3="-0.223062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.717129"
                                 y3="-2.1210"
                                 z3="-0.48317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.225696"
                                 y3="1.252044"
                                 z3="-0.474615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.781844"
                                 y3="-0.242613"
                                 z3="0.828865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.676626"
                                 y3="0.922034"
                                 z3="-0.165447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.847153"
                                 y3="0.596381"
                                 z3="-0.522598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.233575"
                                 y3="-1.82598"
                                 z3="-0.345193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.181171"
                                 y3="-0.457951"
                                 z3="-0.302189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.305665"
                                 y3="-2.627046"
                                 z3="1.095171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.876624"
                                 y3="2.508851"
                                 z3="-1.027589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.525313"
                                 y3="1.853237"
                                 z3="-1.099796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.555348"
                                 y3="-0.193882"
                                 z3="-0.067722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.715046"
                                 y3="-2.86395"
                                 z3="-0.228753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.536084"
                                 y3="2.804697"
                                 z3="-1.347696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.495493"
                                 y3="-1.241181"
                                 z3="0.029105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.087775"
                                 y3="-2.5816"
                                 z3="-0.064915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.857687"
                                 y3="1.777284"
                                 z3="1.347974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.653812"
                                 y3="-0.292715"
                                 z3="-0.655327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.36207"
                                 y3="3.197728"
                                 z3="1.264493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.019446"
                                 y3="-0.011393"
                                 z3="-0.073652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.133392"
                                 y3="-1.12547"
                                 z3="1.399174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.04945"
                                 y3="-2.046276"
                                 z3="-1.538158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.917237"
                                 y3="-3.151857"
                                 z3="-0.145411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.445133"
                                 y3="0.091642"
                                 z3="1.844083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.834425"
                                 y3="-0.566942"
                                 z3="0.920863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.19344"
                                 y3="1.814363"
                                 z3="0.237489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.197942"
                                 y3="0.635691"
                                 z3="-1.099827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.820695"
                                 y3="-3.506159"
                                 z3="0.639406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.396035"
                                 y3="-2.796704"
                                 z3="1.061769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.99323"
                                 y3="-2.576753"
                                 z3="2.169068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.664919"
                                 y3="3.24792"
                                 z3="-1.217206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.508211"
                                 y3="2.068046"
                                 z3="-1.383297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.377972"
                                 y3="-3.905679"
                                 z3="-0.265356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.27765"
                                 y3="3.768862"
                                 z3="-1.799365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.834862"
                                 y3="-3.375942"
                                 z3="0.019239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.313618"
                                 y3="3.244981"
                                 z3="0.710978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.480171"
                                 y3="3.611626"
                                 z3="2.276406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.624453"
                                 y3="3.808466"
                                 z3="0.711826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.92566"
                                 y3="0.655449"
                                 z3="0.801099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.658942"
                                 y3="0.45776"
                                 z3="-0.834695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.481566"
                                 y3="-0.948739"
                                 z3="0.280624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.22899999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO4/c1-12(23)25-18-8-7-15-11-17-19-14(9-10-22(17)3)5-4-6-16(19)20(15)21(18)26-13(2)24/h4-8,17H,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,15,20,16,17,19,22,11,10,8,24,23,9,13,12,6,21,7,14,18,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:47OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s2s4;s23;s24;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.778234 0.000000 2.351660 3.880268 0.000000 3.114715 2.351627 5.193100 0.000000 6.551057 7.857047 6.246515 8.611162 0.000000 5.101325 6.390884 4.913882 7.183422 1.486616 0.000000 4.358032 6.225931 4.461449 6.654530 2.512720 1.532474 0.000000 5.014409 5.755823 5.319323 6.453754 2.518439 1.549986 2.479934 0.000000 5.307884 7.465896 5.349383 7.693493 2.872922 2.580081 1.415872 3.695034 0.000000 7.011200 8.686327 6.461925 9.402995 1.485251 2.456258 2.827278 3.826520 2.520844 0.000000 6.736232 8.755482 6.511809 9.118680 2.472002 2.989038 2.542691 4.256715 1.519766 1.534969 0.000000 3.010458 5.029927 3.637273 5.285653 3.815226 2.536649 1.430611 2.853519 2.467724 4.244073 3.859854 0.000000 3.766965 4.239682 4.336661 5.039439 3.836748 2.506417 2.903733 1.518883 4.294621 4.957037 5.227293 2.505151 0.000000 2.488712 3.766444 3.317692 4.350895 4.317688 2.857608 2.511147 2.530223 3.815830 5.094818 5.051856 1.489176 1.430163 0.000000 7.457403 8.370665 6.932631 9.392987 1.478966 2.464441 3.828025 3.073721 4.321794 2.446055 3.784539 4.996895 4.392980 5.175837 0.000000 5.234549 7.696699 5.534452 7.598382 4.283572 3.870207 2.447285 4.803784 1.416755 3.827119 2.549762 2.833957 5.122707 4.321832 5.738093 0.000000 2.924326 5.401143 3.946561 5.174373 4.959557 3.844697 2.458878 4.194665 2.836257 5.121560 4.355863 1.420009 3.767118 2.544973 6.259543 2.442070 0.000000 1.429225 2.460370 2.781654 3.201402 5.683041 4.202171 3.803254 3.820404 5.011451 6.400488 6.331850 2.569716 2.437412 1.418827 6.451673 5.279061 3.095969 0.000000 4.230658 3.721093 4.848736 4.791923 4.955711 3.740117 4.307267 2.555813 5.703622 6.181081 6.588460 3.807979 1.410965 2.465613 5.197734 6.511929 4.954701 2.803801 0.000000 4.206794 6.788362 4.923209 6.452763 5.147002 4.363813 2.832411 5.004266 2.455156 4.955651 3.847744 2.456028 4.913727 3.832352 6.568258 1.409624 1.410102 4.492968 6.201063 0.000000 2.420758 1.426624 3.553478 2.804672 6.488824 5.036324 4.959287 4.333900 6.261143 7.388937 7.493773 3.854127 2.816008 2.465622 7.022312 6.636187 4.469352 1.410703 2.422780 5.875230 0.000000 3.722633 2.437407 4.545620 3.764988 6.199650 4.867921 5.176597 3.855436 6.564880 7.311728 7.618575 4.350039 2.457271 2.863795 6.497995 7.175283 5.250427 2.446361 1.411010 6.617407 1.404207 0.000000 1.430292 3.538516 1.241111 4.340796 6.723962 5.336932 4.608431 5.597233 5.425725 6.959370 6.761593 3.494243 4.497077 3.244999 7.579508 5.347167 3.417021 2.445629 5.033165 4.454200 3.355196 4.587926 0.000000 3.060073 1.427879 4.706190 1.241161 8.764796 7.295903 6.905618 6.630321 8.031537 9.551803 9.421925 5.573933 5.131631 4.489602 9.422610 8.043309 5.623700 3.155238 4.723038 6.956159 2.454868 3.488858 4.014527 0.000000 2.394674 4.513845 2.472409 4.828596 7.888683 6.570616 5.618926 6.926980 6.167115 7.941110 7.534371 4.501090 5.879295 4.535946 8.855244 5.759523 3.966674 3.732106 6.456502 4.708886 4.609544 5.936598 1.509646 4.595757 0.000000 4.133973 2.390633 5.402426 2.473662 10.107347 8.626463 8.239667 8.029492 9.339684 10.841396 10.737116 6.908048 6.516650 5.859787 10.715209 9.295251 6.882128 4.467830 6.024765 8.163307 3.733789 4.697241 4.747697 1.510776 5.046334 0.000000 4.936402 6.091167 4.283167 7.217891 2.149058 1.125864 2.157624 2.169694 3.218196 2.849384 3.620546 2.883121 2.672608 2.949139 2.658180 4.432816 4.207549 4.077554 3.712958 4.832006 4.828774 4.699162 4.935313 7.140070 6.238378 8.359375 0.000000 5.439337 6.293348 6.080494 6.614990 2.773977 2.164921 2.690201 1.108612 3.659726 4.040046 4.194908 3.075795 2.183826 3.004341 3.515995 4.657690 4.209674 4.311394 3.166318 4.881778 4.874525 4.424212 6.181835 6.984847 7.403779 8.449415 3.079424 0.000000 5.848558 6.199302 5.975978 7.103349 2.754922 2.203285 3.460266 1.103082 4.605951 4.197486 4.920490 3.916202 2.152343 3.418337 2.742090 5.808810 5.281976 4.562291 2.649292 6.088621 4.811790 4.046207 6.385662 7.184246 7.785726 8.535725 2.557090 1.783125 0.000000 6.811888 8.507588 5.906704 9.422339 2.164929 2.705823 3.048940 4.213537 2.865296 1.120611 2.186630 4.336058 5.119319 5.129447 2.823400 4.068122 5.209091 6.304149 6.297588 5.100067 7.296770 7.312276 6.543168 9.443812 7.504779 10.639349 2.650180 4.663641 4.568220 0.000000 8.111508 9.720952 7.518203 10.452883 2.109173 3.396391 3.894192 4.619365 3.472972 1.105251 2.176607 5.320694 5.878571 6.139636 2.571287 4.691008 6.174706 7.464933 7.035157 5.915238 8.404604 8.233581 8.052727 10.609557 9.026259 11.908482 3.773378 4.749868 4.812805 1.793377 0.000000 7.278134 9.468985 6.878875 9.828838 3.432499 3.945162 3.376834 5.300110 2.166867 2.179515 1.107116 4.577272 6.179958 5.860129 4.609759 2.729537 4.856053 7.047861 7.550775 4.107289 8.276440 8.510701 7.138133 10.109662 7.749462 11.364814 4.399548 5.286031 5.961834 2.471614 2.558999 0.000000 7.362552 9.307833 7.396782 9.491403 2.770911 3.493082 3.129495 4.482819 2.158827 2.159724 1.107623 4.389089 5.592337 5.546813 4.032323 2.983700 4.828652 6.881886 6.926015 4.263242 7.999130 8.031418 7.554923 9.905381 8.325132 11.282799 4.328760 4.159096 5.100927 3.086959 2.436109 1.782611 0.000000 7.507317 8.099551 7.188623 9.115134 2.137106 2.753147 4.216123 2.757505 4.922963 3.407409 4.581408 5.198369 4.081650 5.117920 1.102614 6.312724 6.527441 6.353979 4.662519 6.999638 6.737716 6.021702 7.788508 9.155317 9.141084 10.466624 3.015281 3.163914 2.089167 3.845171 3.573979 5.509439 4.698581 0.000000 8.479682 9.466329 7.935032 10.429855 2.115381 3.411436 4.619432 4.046945 4.843884 2.637206 3.981535 5.891992 5.438092 6.199627 1.103996 6.233920 7.072358 7.508139 6.246221 7.216678 8.109393 7.571202 8.580196 10.498467 9.806248 11.805098 3.681264 4.303765 3.699385 3.139868 2.276813 4.688541 4.061167 1.778599 0.000000 7.395159 8.227705 6.539863 9.491486 2.176327 2.769896 4.139690 3.524587 4.715703 2.804686 4.261279 5.216478 4.584776 5.293586 1.119553 6.109729 6.506668 6.439567 5.291492 6.882238 6.961804 6.478374 7.339282 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5.611452 7.532295 6.857729 4.099655 3.312066 2.418805 6.609890 7.151794 8.000773 7.239558 4.313585 6.027457 5.176859 8.271938 6.078828 0.000000 4.642199 7.297941 5.508059 6.701210 6.211558 5.459080 3.927932 6.051114 3.447350 5.939604 4.725162 3.446752 5.874263 4.715468 7.645577 2.177150 2.173713 5.169894 7.101539 1.095631 6.533027 7.393427 4.868518 7.279249 4.791762 8.397382 5.909097 5.871945 7.144298 6.068740 6.852958 4.827241 5.067031 8.083354 8.261588 7.961763 2.511841 2.501037 7.999553 0.000000 4.581756 2.646522 5.348946 4.061783 7.107663 5.838388 6.246288 4.748465 7.641499 8.275715 8.656163 5.443360 3.456949 3.957280 7.259862 8.267267 6.315642 3.430776 2.194825 7.692462 2.161590 1.093709 5.410744 3.642788 6.707259 4.633616 5.626046 5.296225 4.760228 8.267558 9.157508 9.562454 9.048284 6.685656 8.316853 7.203007 9.362238 6.084194 2.529412 8.442055 0.000000 2.535063 4.253728 3.261975 4.226438 8.656444 7.285792 6.334120 7.451722 6.938304 8.815538 8.367090 5.084172 6.277955 4.954840 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7.318503 1.780672 1.794132 0.000000 3.969472 2.661519 4.868513 3.168652 10.130298 8.645238 8.210939 8.232268 9.259087 10.745135 10.649589 6.901207 6.738520 5.954499 10.749012 9.179292 6.831043 4.536060 6.371598 8.056936 3.994900 5.094883 4.255113 2.153553 4.401942 1.103931 8.275124 8.739212 8.769407 10.438345 11.824051 11.193530 11.284876 10.598894 11.839176 10.521542 10.137735 6.009640 7.260720 8.267008 5.139694 3.679207 4.773563 5.333842 0.000000 4.746938 3.344298 6.235673 2.643799 10.866977 9.392008 8.894664 8.771097 9.923034 11.582294 11.364794 7.513859 7.277491 6.563810 11.552620 9.755573 7.323329 5.201880 6.835995 8.539891 4.578958 5.543089 5.436657 2.148472 5.511545 1.099202 9.208796 9.088517 9.330343 11.428490 12.657654 11.977851 11.861183 11.300815 12.629750 11.476046 10.701094 6.381652 7.669050 8.653524 5.481794 4.620487 6.089987 6.242198 1.803498 0.000000 4.900822 2.621321 5.944082 3.188738 10.475294 9.011645 8.797653 8.317222 9.982223 11.298831 11.322721 7.532774 6.801053 6.346300 10.947354 10.061912 7.671570 4.995876 6.097561 9.001245 4.004693 4.700110 5.472723 2.155703 5.927178 1.103487 8.689067 8.791518 8.693396 11.086909 12.338529 11.997598 11.867054 10.621003 12.045853 10.767451 11.081814 6.895694 6.804076 9.315983 4.388404 5.273366 6.386802 6.812377 1.775766 1.803784 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H21NO4</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="2.076981"
                                 y3="1.050148"
                                 z3="0.14604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.785386"
                                 y3="-1.130004"
                                 z3="0.362536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.319952"
                                 y3="1.092542"
                                 z3="2.372116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.252326"
                                 y3="-0.158093"
                                 z3="-1.727321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.069849"
                                 y3="-1.214336"
                                 z3="0.216354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.602804"
                                 y3="-0.977367"
                                 z3="0.257003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.21433"
                                 y3="0.410541"
                                 z3="-0.263838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.821893"
                                 y3="-2.016725"
                                 z3="-0.587016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.177834"
                                 y3="1.419552"
                                 z3="-0.50519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.824733"
                                 y3="-0.04032"
                                 z3="0.724101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.647897"
                                 y3="1.146793"
                                 z3="-0.232781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.830542"
                                 y3="0.658426"
                                 z3="-0.529035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.32963"
                                 y3="-1.793392"
                                 z3="-0.413004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.145009"
                                 y3="-0.447398"
                                 z3="-0.321426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.461111"
                                 y3="-2.450623"
                                 z3="0.927587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.762015"
                                 y3="2.674799"
                                 z3="-1.013761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.441442"
                                 y3="1.915661"
                                 z3="-1.062315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.524737"
                                 y3="-0.25282"
                                 z3="-0.053922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.569096"
                                 y3="-2.87624"
                                 z3="-0.310276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.403523"
                                 y3="2.918766"
                                 z3="-1.300155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.414967"
                                 y3="-1.344029"
                                 z3="0.028769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.949589"
                                 y3="-2.661287"
                                 z3="-0.112836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.88703"
                                 y3="1.660598"
                                 z3="1.425495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.626657"
                                 y3="-0.474858"
                                 z3="-0.587139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.456039"
                                 y3="3.058547"
                                 z3="1.393884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.991777"
                                 y3="-0.272765"
                                 z3="0.027718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.230219"
                                 y3="-1.058531"
                                 z3="1.316325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.129664"
                                 y3="-1.896357"
                                 z3="-1.645226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.074568"
                                 y3="-3.046842"
                                 z3="-0.28402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.493485"
                                 y3="0.248655"
                                 z3="1.754895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.892386"
                                 y3="-0.319145"
                                 z3="0.78697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.132095"
                                 y3="2.04953"
                                 z3="0.187126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.162978"
                                 y3="0.911676"
                                 z3="-1.184748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.007085"
                                 y3="-3.337183"
                                 z3="0.454694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.557112"
                                 y3="-2.56964"
                                 z3="0.869071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.167979"
                                 y3="-2.445804"
                                 z3="2.008073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.512543"
                                 y3="3.454042"
                                 z3="-1.195624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.606052"
                                 y3="2.091559"
                                 z3="-1.320199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.186516"
                                 y3="-3.900114"
                                 z3="-0.384255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.093331"
                                 y3="3.882957"
                                 z3="-1.717916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.658565"
                                 y3="-3.490787"
                                 z3="-0.038784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.41948"
                                 y3="3.078703"
                                 z3="0.859627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.572569"
                                 y3="3.437054"
                                 z3="2.41974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.757544"
                                 y3="3.717909"
                                 z3="0.846284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.910702"
                                 y3="0.371913"
                                 z3="0.920176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.666518"
                                 y3="0.18886"
                                 z3="-0.707042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.404398"
                                 y3="-1.240003"
                                 z3="0.362201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.22899999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO4/c1-12(23)25-18-8-7-15-11-17-19-14(9-10-22(17)3)5-4-6-16(19)20(15)21(18)26-13(2)24/h4-8,17H,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,15,20,16,17,19,22,11,10,8,24,23,9,13,12,6,21,7,14,18,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:47OOO1O1NCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s9s10;s7;s8;s12s13;s5;s9;s12;s1s14;s13;s16s17;s2s18;s19s21;s1s3;s2s4;s23;s24;s6;s8;s8;s10;s10;s11;s11;s15;s15;s15;s16;s17;s19;s20;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3804151 0.1381782 0.1153735</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= 19701 NPrTT= 101185 LenC2= 16914 LenP2D= 52679.</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= 302 RedAO= T EigKep= 3.11D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 292 292 292 292 292 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">-1166.50763605262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.64361750394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135981451319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.68985613633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046238632394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.26298658305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.426869553283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.96778760948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.704801026429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99237721232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024589602840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99688216050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004504948180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99716093430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278773804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99722387277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062938470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99724909908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025226310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730380637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054707285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730324736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000559005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730440162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001154252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730453382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730462545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730462860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730462867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730462872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.99730462876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1166.99730463</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">1.161360067555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.414576696099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.739717426091e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1060897277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      296984 IEndB=      296984 NGot=  4160749568 MDV=  3113761204</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3113761204 LenY=  3113669559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  45753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 4160748792 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1060614191.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.94D-14 1.00D-09 XBig12= 5.43D+02 1.15D+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= 1.94D-14 1.00D-09 XBig12= 1.83D+02 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 6.44D-01 5.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.86D-04 9.89D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.41D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 5.72D-12 3.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.48D-15 7.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 677 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 248.37 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">320.918 -10.139 264.805 0.551 -14.891 159.397</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">528.997 -27.079 509.223 0.413 -54.318 312.635</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">PT4912.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 09:48:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.81419 -18.81383 -18.76978 -18.76872 -13.99220 -10.03949 -10.03850 -9.97337 -9.97217 -9.93456 -9.92722 -9.92200 -9.91977 -9.91753 -9.91637 -9.91375 -9.91369 -9.91252 -9.91200 -9.91199 -9.91129 -9.90253 -9.90161 -9.90111 -9.89923 -9.89748 -1.02134 -1.01088 -0.94955 -0.94206 -0.84849 -0.80171 -0.77644 -0.73785 -0.71623 -0.70544 -0.70131 -0.68731 -0.67231 -0.65822 -0.63912 -0.61070 -0.59118 -0.57851 -0.56039 -0.55476 -0.54191 -0.51461 -0.50093 -0.48665 -0.45845 -0.45122 -0.44433 -0.44316 -0.43609 -0.43181 -0.42048 -0.41754 -0.41545 -0.41312 -0.40548 -0.39949 -0.39427 -0.38993 -0.38078 -0.37551 -0.36879 -0.36739 -0.35972 -0.35793 -0.35446 -0.34396 -0.34342 -0.34151 -0.33645 -0.33160 -0.33021 -0.32502 -0.32054 -0.31585 -0.31029 -0.29703 -0.28518 -0.27694 -0.27314 -0.26444 -0.25065 -0.23867 -0.23496 -0.21719 -0.21190 -0.19931 -0.16663</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.06903 -0.05733 -0.05048 -0.03967 -0.02900 -0.00946 0.03951 0.07252 0.07778 0.08316 0.08747 0.09098 0.09853 0.10580 0.10914 0.11211 0.11793 0.12354 0.12456 0.12876 0.13154 0.13527 0.13932 0.14281 0.14772 0.15108 0.15773 0.15987 0.16295 0.16434 0.16565 0.16917 0.17140 0.17586 0.17896 0.18869 0.19039 0.19409 0.20232 0.20760 0.21151 0.21616 0.21978 0.22685 0.23146 0.23483 0.23598 0.24142 0.25193 0.25736 0.26043 0.26099 0.26495 0.26988 0.27325 0.28037 0.28415 0.28861 0.29889 0.30429 0.30764 0.31091 0.32355 0.32911 0.33019 0.33272 0.33963 0.34868 0.35037 0.35240 0.35582 0.35974 0.36631 0.36831 0.37660 0.37822 0.38371 0.38929 0.39107 0.39424 0.39654 0.40968 0.41152 0.41726 0.42450 0.43077 0.43463 0.44216 0.44676 0.45849 0.46307 0.47773 0.48026 0.49610 0.49737 0.50320 0.51215 0.51990 0.52179 0.54245 0.54600 0.55116 0.55676 0.56739 0.57624 0.58149 0.59469 0.60455 0.61651 0.62071 0.63019 0.63146 0.64472 0.65726 0.66530 0.67053 0.67254 0.68855 0.70593 0.72628 0.75282 0.75845 0.76714 0.78663 0.78930 0.80965 0.81881 0.84772 0.84931 0.86316 0.86706 0.87194 0.88332 0.89312 0.90017 0.90824 0.91915 0.93957 0.94489 0.95409 0.96469 0.97262 0.98067 0.98857 0.99701 1.00344 1.00550 1.01281 1.03384 1.04777 1.05527 1.07170 1.07310 1.07943 1.08985 1.09612 1.10706 1.11572 1.13114 1.14317 1.15589 1.16584 1.18854 1.20113 1.20671 1.22219 1.25068 1.26903 1.28473 1.29758 1.30049 1.30697 1.33325 1.37461 1.41088 1.42622 1.47246 1.49458 1.64018 1.65739 1.67023 1.76265 1.78630 22.30230 22.35981 22.37678 22.46153 22.53986 22.56470 22.58304 22.59259 22.60195 22.60555 22.61548 22.64120 22.65358 22.66792 22.69308 22.71056 22.71515 22.74201 22.75424 22.80591 22.82972 31.56942 41.51778 41.52432 41.54696 41.55476</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 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.304210 -0.288840 -0.195065 -0.199635 -0.115636 -0.158989 0.063462 -0.681493 0.326911 -0.401236 -0.536742 0.194274 0.429049 0.110630 -0.642108 -0.428339 -0.400959 0.128699 -0.480822 -0.262503 0.245825 -0.370688 0.269278 0.254996 -0.756186 -0.747869 0.217205 0.251236 0.229264 0.195836 0.214568 0.209747 0.237239 0.225188 0.227626 0.192011 0.235661 0.282101 0.243595 0.228148 0.251185 0.250253 0.248034 0.258946 0.250256 0.247018 0.253076</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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="26">-0.304210 -0.288840 -0.195065 -0.199635 -0.115636 0.058216 0.063462 -0.200993 0.326911 0.009168 -0.089756 0.194274 0.429049 0.110630 0.002717 -0.192678 -0.118858 0.128699 -0.237227 -0.034355 0.245825 -0.119503 0.269278 0.254996 0.001048 0.002482</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.63489973e-01 1.31494152e-01 4.61610893e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20918432e+02 -1.01388941e+01 2.64804754e+02 5.50726462e-01 -1.48908637e+01 1.59397146e+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">-7.0437 -4.0463 -0.5581 -0.0005 0.0004 0.0005 23.8879 34.2081 38.5980</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">23.7960 34.1850 38.5864 49.7799 55.0654 62.7422 71.3904 84.6096 88.9730 92.1669 104.1658 157.1764 170.4354 177.3308 200.8143 226.1907 227.8127 250.7027 261.3320 299.5586 311.2926 334.3211 348.2784 358.5663 369.7941 394.8368 410.0944 434.5428 445.8945 484.4805 487.1227 510.1224 529.4887 534.8775 545.1057 554.7484 563.6518 581.0081 593.8584 601.3583 636.9806 653.4998 678.0492 715.1147 735.6114 751.5453 762.0887 793.6552 799.1653 811.7098 819.7196 838.1843 846.1951 898.4833 922.5350 943.5499 955.2401 974.6105 982.8019 984.6581 989.1511 995.8112 1002.7125 1028.1689 1038.2203 1040.0259 1065.7919 1072.8845 1087.1974 1103.7108 1112.7468 1135.4462 1143.3455 1159.3605 1165.6392 1170.1614 1185.9287 1190.5301 1202.3447 1225.0862 1228.5715 1233.7603 1242.6707 1265.0975 1287.9295 1302.0228 1314.2661 1334.2195 1343.2809 1368.6177 1371.8691 1379.0876 1382.1264 1383.9607 1411.3453 1435.2810 1441.9616 1448.6608 1451.9213 1452.9565 1453.1656 1453.6669 1455.2794 1469.1514 1471.0004 1476.1803 1479.4843 1483.0899 1579.1439 1598.4496 1600.6920 1610.5138 1686.7826 1691.4195 2790.0402 2850.0303 2866.8416 2979.8937 2982.1112 3004.5310 3009.3401 3033.3493 3034.5799 3037.7194 3061.3946 3089.4620 3096.4122 3097.0938 3116.7656 3137.0794 3142.6301 3142.9091 3145.2995 3172.1151 3172.4318</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">7.6890 4.9212 5.0714 5.2295 2.0283 3.3920 2.5461 1.6165 1.1517 4.0424 4.8736 4.4144 1.7825 5.2613 2.4169 2.7357 2.3638 3.4298 3.9242 3.3829 4.7474 3.6642 5.0534 3.4941 3.9865 3.8165 4.9576 3.1620 4.0395 3.1849 4.5458 4.4506 3.4785 4.2982 4.6815 3.3106 3.6711 4.6375 3.8999 4.1142 3.8390 5.5431 5.2884 5.2126 4.5158 2.6940 3.9498 3.3310 1.9470 2.7198 3.0867 2.4570 4.0044 2.8648 1.3834 1.6982 2.0894 3.2023 2.0296 1.4213 2.1837 2.7079 2.9117 2.2035 1.6489 1.6479 2.2630 2.6136 1.9755 2.7656 1.4950 2.0906 1.5907 1.6204 1.8984 3.2395 1.4128 1.6932 1.4844 1.8397 1.7970 1.9107 2.7572 1.7461 1.6927 2.1934 1.5951 1.7497 1.7815 1.8151 6.4190 2.4716 1.2389 1.2531 3.5773 1.1925 1.2896 1.2912 1.0533 1.0517 1.0945 1.0554 1.6892 1.4690 1.6193 2.5864 1.1320 1.1715 7.2373 7.1566 7.1972 8.1097 10.4267 10.5528 1.0783 1.0688 1.0591 1.0603 1.0639 1.0383 1.0367 1.0910 1.0779 1.0933 1.0967 1.0995 1.0946 1.0971 1.0874 1.0893 1.0936 1.1020 1.1013 1.0959 1.0957</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0026 0.0034 0.0044 0.0076 0.0036 0.0079 0.0076 0.0068 0.0054 0.0202 0.0312 0.0643 0.0305 0.0975 0.0574 0.0825 0.0723 0.1270 0.1579 0.1789 0.2710 0.2413 0.3612 0.2647 0.3212 0.3506 0.4912 0.3518 0.4732 0.4404 0.6355 0.6824 0.5746 0.7245 0.8196 0.6003 0.6872 0.9224 0.8103 0.8766 0.9178 1.3947 1.4325 1.5706 1.4397 0.8965 1.3516 1.2362 0.7326 1.0558 1.2220 1.0170 1.6894 1.3626 0.6937 0.8908 1.1233 1.7921 1.1550 0.8119 1.2589 1.5821 1.7249 1.3725 1.0472 1.0502 1.5145 1.7725 1.3757 1.9849 1.0906 1.5880 1.2252 1.2833 1.5197 2.6135 1.1707 1.4140 1.2643 1.6268 1.5981 1.7136 2.5086 1.6466 1.6543 2.1908 1.6233 1.8351 1.8939 2.0032 7.1177 2.7696 1.3944 1.4141 4.1983 1.4474 1.5798 1.5966 1.3083 1.3081 1.3618 1.3140 2.1078 1.8681 2.0645 3.3206 1.4598 1.5182 10.6334 10.7734 10.8650 12.3932 17.4789 17.7877 4.9456 5.1152 5.1286 5.5473 5.5742 5.5225 5.5318 5.9144 5.8483 5.9442 6.0556 6.1830 6.1831 6.2003 6.2237 6.3160 6.3633 6.4134 6.4192 6.4973 6.4973</array>
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</module>
