<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029522</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="2.0336"
                        y3="1.5480"
                        z3="-1.3762"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7413"
                        y3="-0.8705"
                        z3="-0.9656"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.8894"
                        y3="0.0564"
                        z3="-1.1761"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.2759"
                        y3="-2.5578"
                        z3="-2.4376"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.8351"
                        y3="-0.4576"
                        z3="-2.2939"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.9178"
                        y3="-4.5871"
                        z3="0.9373"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.9731"
                        y3="0.4673"
                        z3="1.2322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3569"
                        y3="-0.0278"
                        z3="-2.0543"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6443"
                        y3="1.4141"
                        z3="-1.6567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1251"
                        y3="-0.2424"
                        z3="-2.3397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3879"
                        y3="2.5041"
                        z3="-0.4620"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0625"
                        y3="2.1569"
                        z3="0.7087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0668"
                        y3="3.8383"
                        z3="-0.7121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1816"
                        y3="-2.1097"
                        z3="-1.3054"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4160"
                        y3="3.1438"
                        z3="1.6288"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4145"
                        y3="0.7340"
                        z3="0.9931"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4204"
                        y3="4.8252"
                        z3="0.2080"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.5464"
                        y3="-2.8821"
                        z3="-0.0910"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0949"
                        y3="4.4780"
                        z3="1.3784"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.2367"
                        y3="-0.0943"
                        z3="-1.2932"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.9154"
                        y3="0.2481"
                        z3="-0.0178"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.9036"
                        y3="-2.6576"
                        z3="1.1214"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.5377"
                        y3="-3.8494"
                        z3="-0.1300"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.1877"
                        y3="0.6571"
                        z3="1.0942"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.2936"
                        y3="0.1703"
                        z3="0.1018"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.2668"
                        y3="-3.3966"
                        z3="2.2419"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.8511"
                        y3="0.9712"
                        z3="2.2752"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.2707"
                        y3="-4.3408"
                        z3="2.0985"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.2323"
                        y3="0.8611"
                        z3="2.2922"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.9537"
                        y3="-0.2580"
                        z3="-2.9460"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.3750"
                        y3="2.0959"
                        z3="-2.4713"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.0628"
                        y3="1.6800"
                        z3="-0.7642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.4458"
                        y3="0.4019"
                        z3="-3.1667"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.3025"
                        y3="-1.2894"
                        z3="-2.6124"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.5492"
                        y3="4.1256"
                        z3="-1.6232"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.9404"
                        y3="2.8894"
                        z3="2.5460"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1341"
                        y3="0.6502"
                        z3="1.8146"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.8725"
                        y3="0.2630"
                        z3="0.1169"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.5161"
                        y3="0.1749"
                        z3="1.2722"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.1721"
                        y3="5.8643"
                        z3="0.0124"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.3702"
                        y3="5.2466"
                        z3="2.0947"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.1109"
                        y3="-1.9206"
                        z3="1.2170"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.0789"
                        y3="-4.0705"
                        z3="-1.0449"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.1050"
                        y3="0.7429"
                        z3="1.0810"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.9215"
                        y3="-0.1416"
                        z3="-0.7271"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.7781"
                        y3="-3.2402"
                        z3="3.1967"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.3048"
                        y3="1.2920"
                        z3="3.1547"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.5903"
                        y3="-4.9438"
                        z3="2.9419"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.7969"
                        y3="1.0944"
                        z3="3.1889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
               </bondArray>
               <formula concise="C 22 H 20 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2457999999997</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/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,17,27,26,15,24,22,13,29,28,25,23,9,10,12,21,18,8,11,20,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:49OOOO1O1N2N2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s1;s11;s11;s2s4;s12;s12;s13;s14;s15s17;s3s5;s20;s18;s6s18;s21;s7s21;s22;s24;s6s26;s7s27;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s19;s22;s23;s24;s25;s26;s27;s28;s29;/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-1567.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=000029522.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">000029522</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">9 11 8 14 10 20 14 20 23 28 25 29 9 10 30 31 32 33 34 12 13 15 16 17 35 18 19 36 37 38 39 19 40 22 23 41 21 24 25 26 42 43 27 44 45 28 46 29 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4236 1.3695 1.4294 1.3583 1.4239 1.3607 1.2213 1.2213 1.352 1.352 1.3519 1.3518 1.5231 1.5244 1.0974 1.0959 1.0979 1.0963 1.0964 1.3951 1.3949 1.3948 1.4931 1.3948 1.0865 1.4847 1.395 1.0867 1.0953 1.0951 1.0944 1.3948 1.0861 1.3905 1.3856 1.0861 1.4848 1.3905 1.3856 1.3905 1.0866 1.0857 1.3905 1.0862 1.0856 1.3856 1.0839 1.3857 1.0839 1.0849 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">9 8 10 23 25 2 2 2 9 9 10 1 1 1 8 8 31 3 3 3 8 8 33 1 1 12 11 11 15 11 11 17 2 2 4 12 12 19 12 12 12 37 37 38 13 13 19 14 14 22 15 15 17 3 3 5 20 20 24 18 18 26 6 6 18 21 21 27 7 7 21 22 22 28 24 24 29 6 6 26 7 7 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">11 14 20 28 29 9 10 30 10 30 30 8 31 32 31 32 32 8 33 34 33 34 34 12 13 13 15 16 16 17 35 35 4 18 18 19 36 36 37 38 39 38 39 39 19 40 40 22 23 23 17 41 41 5 21 21 24 25 25 26 42 42 18 43 43 27 44 44 21 45 45 28 46 46 29 47 47 26 48 48 27 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">116.7224 115.7531 115.9703 116.3646 116.3718 107.9721 108.7261 110.424 111.4441 107.944 110.3066 108.9426 109.1325 109.5069 110.4001 109.9712 108.8705 109.8344 109.6401 108.4701 110.0526 109.7737 109.0425 120.7674 119.2441 119.9885 120.002 120.7314 119.2667 120.0078 120.8585 119.1315 126.2766 110.4655 123.2579 119.9989 120.8915 119.1096 111.7556 110.8579 109.9932 107.0023 107.9974 109.1262 120.0002 120.0104 119.9893 121.0365 121.0601 117.9034 120.0026 120.0076 119.9898 126.0579 110.679 123.2631 121.0357 121.0562 117.9081 119.7389 121.565 118.6934 124.0452 114.4545 121.5001 119.7355 122.3572 117.9073 124.0405 114.2562 121.7033 117.9045 121.0216 121.0737 117.9057 121.0343 121.06 124.0433 115.1784 120.7783 124.0383 115.1827 120.779</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">11 11 11 9 9 14 14 14 8 8 20 20 20 10 10 28 28 23 23 29 29 25 25 2 2 2 10 10 10 30 30 30 2 2 2 9 9 9 30 30 30 1 1 13 13 1 1 12 12 11 11 16 16 11 11 11 15 15 15 11 11 35 35 2 2 4 4 12 12 36 36 13 13 40 40 14 14 23 23 14 14 22 22 3 3 5 5 20 20 25 25 20 20 24 24 18 18 42 42 21 21 44 44 22 22 46 46 24 24 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">9 9 9 11 11 8 8 8 14 14 10 10 10 20 20 23 23 28 28 25 25 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">8 31 32 12 13 9 10 30 4 18 8 33 34 5 21 18 43 26 48 21 45 27 49 1 31 32 1 31 32 1 31 32 3 33 34 3 33 34 3 33 34 15 16 15 16 17 35 17 35 19 36 19 36 37 38 39 37 38 39 19 40 19 40 22 23 22 23 17 41 17 41 15 41 15 41 26 42 26 42 6 43 6 43 24 25 24 25 27 44 27 44 7 45 7 45 28 46 28 46 29 47 29 47 6 48 6 48 7 49 7 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-150.8833 88.51 -30.5734 120.0057 -59.9993 -148.9242 90.0254 -31.1228 0.0041 -179.9432 -179.9966 58.956 -60.0196 -0.0014 -179.9442 0.0066 179.8411 -0.0008 179.9584 0.0036 -179.9939 -0.0069 -179.9913 59.4565 179.281 -60.5667 178.7988 -61.3767 58.7756 -59.9282 59.8963 -179.9514 58.6654 179.4642 -60.5153 -60.228 60.5708 -179.4086 179.8856 -59.3156 60.7049 179.9844 -0.001 -0.0105 -179.9959 -179.9803 -0.5224 0.0147 179.4726 0.0039 179.9111 179.9894 -0.1033 166.6348 47.362 -73.418 -13.3507 -132.6235 106.5965 -0.0122 179.8819 -179.4794 0.4146 29.9523 -150.0616 -149.997 29.9891 -0.0013 -179.9925 -179.9103 0.0986 0.0055 179.9966 -179.8885 0.1026 179.9994 0.6134 0.0129 -179.3731 -179.9993 0.1774 -0.0128 -179.836 -0.0534 179.9398 -179.9981 -0.0049 -179.9986 -0.0424 0.0081 179.9642 -179.9978 -0.0005 -0.0044 179.9929 -0.0077 -179.8689 179.396 -0.4653 -0.011 179.9862 -179.969 0.0281 0.0015 -179.9556 179.8626 -0.0944 0.0107 179.9943 -179.9865 -0.0029</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">255</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 23005 NPrTT= 119010 LenC2= 18892 LenP2D= 56746.</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= 330 RedAO= T EigKep= 6.75D-04 NBF= 330</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 255</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="141">0.00128 0.00337 0.00369 0.00423 0.00451 0.00904 0.00926 0.01290 0.01621 0.01835 0.01838 0.01940 0.02136 0.02154 0.02157 0.02158 0.02159 0.02165 0.02194 0.02202 0.02214 0.02224 0.02230 0.02236 0.02246 0.02247 0.02251 0.02269 0.02271 0.02292 0.02294 0.02297 0.02307 0.02312 0.02323 0.02420 0.04217 0.04895 0.05290 0.05687 0.05727 0.05897 0.05976 0.06111 0.07206 0.07317 0.07585 0.11053 0.11273 0.13658 0.13756 0.15299 0.15979 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16017 0.16032 0.16056 0.16131 0.16870 0.19425 0.21968 0.21992 0.22001 0.22024 0.22501 0.22661 0.23159 0.23208 0.23372 0.23481 0.23651 0.24748 0.24938 0.24961 0.25000 0.25013 0.25076 0.25233 0.25373 0.25622 0.27207 0.29900 0.30677 0.33208 0.33717 0.33910 0.34016 0.34050 0.34090 0.34126 0.34201 0.34226 0.34314 0.34566 0.34908 0.35192 0.35228 0.35266 0.35278 0.35307 0.35319 0.35351 0.35399 0.35470 0.35523 0.35562 0.37854 0.38672 0.41461 0.42347 0.42609 0.43027 0.43682 0.43808 0.44912 0.45328 0.46384 0.46518 0.47085 0.47273 0.47442 0.47498 0.48089 0.49114 0.51391 0.52872 0.53116 0.53564 0.53975 0.54158 0.58158 0.90877 0.94971</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05453174D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156055 0.00000105 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000065 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="245">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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</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">0.000036 0.000005 0.007076 0.001561</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.724341e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">9 11 8 14 10 20 14 20 23 28 25 29 9 10 30 31 32 33 34 12 13 15 16 17 35 18 19 36 37 38 39 19 40 22 23 41 21 24 25 26 42 43 27 44 45 28 46 29 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4635 1.4117 1.4927 1.4025 1.4871 1.4035 1.2554 1.2536 1.3627 1.3685 1.3627 1.3685 1.525 1.5263 1.1063 1.1098 1.1063 1.1055 1.1028 1.4257 1.4146 1.4127 1.5148 1.4146 1.0941 1.4886 1.4164 1.0966 1.1032 1.1057 1.1055 1.41 1.0956 1.4182 1.421 1.095 1.4888 1.4182 1.4211 1.4101 1.0931 1.0952 1.4101 1.0933 1.0953 1.4153 1.0941 1.4153 1.0941 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">9 8 10 23 25 2 2 2 9 9 10 1 1 1 8 8 31 3 3 3 8 8 33 1 1 12 11 11 15 11 11 17 2 2 4 12 12 19 12 12 12 37 37 38 13 13 19 14 14 22 15 15 17 3 3 5 20 20 24 18 18 26 6 6 18 21 21 27 7 7 21 22 22 28 24 24 29 6 6 26 7 7 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">11 14 20 28 29 9 10 30 10 30 30 8 31 32 31 32 32 8 33 34 33 34 34 12 13 13 15 16 16 17 35 35 4 18 18 19 36 36 37 38 39 38 39 39 19 40 40 22 23 23 17 41 41 5 21 21 24 25 25 26 42 42 18 43 43 27 44 44 21 45 45 28 46 46 29 47 47 26 48 48 27 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">117.7164 115.956 115.4221 117.1667 117.1929 106.3221 110.6967 107.9117 113.5912 110.3618 107.8352 106.3838 110.4538 110.949 109.7521 110.3447 108.9368 108.0195 109.1365 109.2882 110.8346 111.19 108.3425 114.7653 123.7339 121.5001 117.5698 120.2401 122.1901 119.4483 121.2248 119.3262 122.8634 111.7144 125.422 121.7813 118.4899 119.7288 110.957 111.2214 111.1826 108.4574 108.6073 106.2467 120.1902 119.446 120.3637 122.8229 118.5937 118.5826 119.5102 120.1155 120.3742 122.6606 111.7371 125.6018 122.9119 118.5354 118.552 118.5729 119.7582 121.6679 123.3855 116.8501 119.7644 118.6 119.7975 121.6012 123.3849 116.8614 119.7537 118.7759 121.0931 120.1308 118.7721 121.0934 120.1343 123.5164 115.6326 120.8509 123.4977 115.6433 120.8589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">11 11 11 9 9 14 14 14 8 8 20 20 20 10 10 28 28 23 23 29 29 25 25 2 2 2 10 10 10 30 30 30 2 2 2 9 9 9 30 30 30 1 1 13 13 1 1 12 12 11 11 16 16 11 11 11 15 15 15 11 11 35 35 2 2 4 4 12 12 36 36 13 13 40 40 14 14 23 23 14 14 22 22 3 3 5 5 20 20 25 25 20 20 24 24 18 18 42 42 21 21 44 44 22 22 46 46 24 24 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">9 9 9 11 11 8 8 8 14 14 10 10 10 20 20 23 23 28 28 25 25 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">8 31 32 12 13 9 10 30 4 18 8 33 34 5 21 18 43 26 48 21 45 27 49 1 31 32 1 31 32 1 31 32 3 33 34 3 33 34 3 33 34 15 16 15 16 17 35 17 35 19 36 19 36 37 38 39 37 38 39 19 40 19 40 22 23 22 23 17 41 17 41 15 41 15 41 26 42 26 42 6 43 6 43 24 25 24 25 27 44 27 44 7 45 7 45 28 46 28 46 29 47 29 47 6 48 6 48 7 49 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-176.5477 64.3997 -56.5086 177.4808 -2.8209 -150.8648 85.3266 -32.4613 -3.5904 176.5898 168.9852 48.4032 -69.9137 -2.2795 177.973 -0.0393 179.8925 -0.007 -179.9229 -0.0884 179.8501 -0.0708 -179.9265 74.7331 -165.7563 -45.6967 -163.2795 -43.7689 76.2906 -42.0434 77.4673 -162.4732 68.4382 -172.0476 -51.4728 -51.0874 68.4268 -170.9984 -173.7272 -54.213 66.3618 179.7448 -0.2209 0.039 -179.9267 -179.7142 -0.0081 -0.0354 179.6707 -0.0045 179.9979 179.9604 -0.0371 -178.5715 60.604 -57.583 1.4644 -119.3601 122.4529 -0.0033 179.8825 -179.7151 0.1708 -3.6964 176.6517 176.4894 -3.1626 -0.033 -179.9614 179.9645 0.0361 0.0368 179.965 -179.848 0.0802 -179.6911 -0.0272 -0.0392 179.6248 179.73 -0.1999 0.0631 -179.8669 -4.0911 176.1984 176.1704 -3.5402 -179.8662 -0.2841 -0.1557 179.4264 179.9262 -0.0106 0.2028 -179.734 -0.0031 179.813 -179.6603 0.1558 0.0107 179.8596 -179.5635 0.2854 0.0279 179.9396 -179.7901 0.1216 0.109 179.9575 -179.7414</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.0336"
                                 y3="1.5480"
                                 z3="-1.3762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.7413"
                                 y3="-0.8705"
                                 z3="-0.9656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.8894"
                                 y3="0.0564"
                                 z3="-1.1761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.2759"
                                 y3="-2.5578"
                                 z3="-2.4376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.8351"
                                 y3="-0.4576"
                                 z3="-2.2939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.9178"
                                 y3="-4.5871"
                                 z3="0.9373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.9731"
                                 y3="0.4673"
                                 z3="1.2322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3569"
                                 y3="-0.0278"
                                 z3="-2.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6443"
                                 y3="1.4141"
                                 z3="-1.6567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1251"
                                 y3="-0.2424"
                                 z3="-2.3397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3879"
                                 y3="2.5041"
                                 z3="-0.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.0625"
                                 y3="2.1569"
                                 z3="0.7087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.0668"
                                 y3="3.8383"
                                 z3="-0.7121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.1816"
                                 y3="-2.1097"
                                 z3="-1.3054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4160"
                                 y3="3.1438"
                                 z3="1.6288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4145"
                                 y3="0.7340"
                                 z3="0.9931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.4204"
                                 y3="4.8252"
                                 z3="0.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.5464"
                                 y3="-2.8821"
                                 z3="-0.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0949"
                                 y3="4.4780"
                                 z3="1.3784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.2367"
                                 y3="-0.0943"
                                 z3="-1.2932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.9154"
                                 y3="0.2481"
                                 z3="-0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.9036"
                                 y3="-2.6576"
                                 z3="1.1214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.5377"
                                 y3="-3.8494"
                                 z3="-0.1300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.1877"
                                 y3="0.6571"
                                 z3="1.0942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.2936"
                                 y3="0.1703"
                                 z3="0.1018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.2668"
                                 y3="-3.3966"
                                 z3="2.2419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.8511"
                                 y3="0.9712"
                                 z3="2.2752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.2707"
                                 y3="-4.3408"
                                 z3="2.0985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.2323"
                                 y3="0.8611"
                                 z3="2.2922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.9537"
                                 y3="-0.2580"
                                 z3="-2.9460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.3750"
                                 y3="2.0959"
                                 z3="-2.4713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.0628"
                                 y3="1.6800"
                                 z3="-0.7642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.4458"
                                 y3="0.4019"
                                 z3="-3.1667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.3025"
                                 y3="-1.2894"
                                 z3="-2.6124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.5492"
                                 y3="4.1256"
                                 z3="-1.6232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.9404"
                                 y3="2.8894"
                                 z3="2.5460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.1341"
                                 y3="0.6502"
                                 z3="1.8146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.8725"
                                 y3="0.2630"
                                 z3="0.1169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.5161"
                                 y3="0.1749"
                                 z3="1.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.1721"
                                 y3="5.8643"
                                 z3="0.0124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.3702"
                                 y3="5.2466"
                                 z3="2.0947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.1109"
                                 y3="-1.9206"
                                 z3="1.2170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.0789"
                                 y3="-4.0705"
                                 z3="-1.0449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.1050"
                                 y3="0.7429"
                                 z3="1.0810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.9215"
                                 y3="-0.1416"
                                 z3="-0.7271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.7781"
                                 y3="-3.2402"
                                 z3="3.1967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.3048"
                                 y3="1.2920"
                                 z3="3.1547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.5903"
                                 y3="-4.9438"
                                 z3="2.9419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.7969"
                                 y3="1.0944"
                                 z3="3.1889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2457999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,17,27,26,15,24,22,13,29,28,25,23,9,10,12,21,18,8,11,20,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:49OOOO1O1N2N2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s1;s11;s11;s2s4;s12;s12;s13;s14;s15s17;s3s5;s20;s18;s6s18;s21;s7s21;s22;s24;s6s26;s7s27;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.016081"
                                 y3="0.559983"
                                 z3="-1.673926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.594159"
                                 y3="-3.48482"
                                 z3="3.757524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.548916"
                                 y3="0.919946"
                                 z3="3.051029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.36624"
                                 y3="-5.801651"
                                 z3="3.109815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.947537"
                                 y3="1.274299"
                                 z3="2.340152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2457999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,17,27,26,15,24,22,13,29,28,25,23,9,10,12,21,18,8,11,20,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:49OOOO1O1N2N2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s1;s11;s11;s2s4;s12;s12;s13;s14;s15s17;s3s5;s20;s18;s6s18;s21;s7s21;s22;s24;s6s26;s7s27;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.919145 0.000000 4.282351 2.969473 0.000000 4.367006 2.335346 4.383403 0.000000 6.190339 4.995848 2.332402 5.647930 0.000000 7.127680 4.843539 7.246891 4.268106 8.833773 0.000000 8.674267 7.560873 4.844725 8.977229 4.269757 10.938010 0.000000 2.393042 1.492702 2.438293 2.753106 4.215627 6.190223 7.262922 0.000000 1.463504 2.415239 2.865783 4.149390 4.789874 7.172532 7.253686 1.525027 0.000000 3.766348 2.483567 1.487100 3.278951 2.733962 6.821572 6.180812 1.526288 2.553104 0.000000 1.411696 4.170492 5.261749 5.749133 7.169153 8.165483 9.212715 3.722432 2.461002 4.980869 0.000000 2.389924 5.036072 6.570298 6.322615 8.488959 8.398914 10.617212 4.768742 3.733585 6.152326 1.425705 0.000000 2.492427 4.923554 5.304988 6.756481 7.115909 9.158426 8.623884 4.376971 2.881078 5.354867 1.414649 2.478205 0.000000 3.900803 1.402452 3.970951 1.255441 5.656104 3.780288 8.490204 2.455106 3.658276 3.215017 5.205746 5.832529 6.143180 0.000000 3.681826 6.337991 7.670266 7.727296 9.572437 9.591879 11.372713 6.071057 4.887150 7.390705 2.427520 1.412733 2.819090 7.191284 0.000000 2.780108 4.941192 6.996281 5.728616 8.889099 7.647537 11.404386 4.841798 4.241002 6.324242 2.550041 1.514831 3.859592 5.384086 2.563331 0.000000 3.763473 6.260422 6.645079 8.089308 8.405721 10.260647 9.575021 5.783860 4.294978 6.761018 2.443360 2.855097 1.414597 7.450614 2.441678 4.369796 0.000000 4.835574 2.393236 4.969628 2.440978 6.755091 2.450954 9.085370 3.770087 4.737468 4.514534 5.968552 6.439462 6.898805 1.488593 7.711690 5.918335 8.101793 0.000000 4.228566 6.871851 7.717499 8.517879 9.550920 10.461348 10.918164 6.508841 5.126964 7.664970 2.819193 2.471763 2.448548 7.910601 1.416366 3.869815 1.410039 8.465054 0.000000 5.569302 4.317544 1.403471 5.439827 1.253577 8.286574 3.780033 3.726610 4.119459 2.443995 6.472743 7.826300 6.346010 5.174630 8.866477 8.317523 7.620761 6.143495 8.792384 0.000000 6.380254 5.170274 2.394559 6.596841 2.441500 8.904699 2.451071 4.819341 4.938659 3.762153 7.089687 8.477252 6.735325 6.126925 9.384270 9.126244 7.879452 6.862969 9.137051 1.488796 0.000000 4.940122 2.779562 5.174816 3.716275 7.198328 2.851338 8.901074 4.268512 4.863065 5.080901 5.836224 6.305362 6.614082 2.552576 7.432367 5.983696 7.700529 1.418156 8.069346 6.374062 6.818101 0.000000 6.063244 3.704448 6.147613 2.905677 7.691188 1.362698 10.142910 4.951717 6.045235 5.573776 7.214810 7.546976 8.231104 2.501959 8.825716 6.819032 9.416244 1.420981 9.686552 7.214323 7.979942 2.441018 0.000000 6.182901 5.005236 2.782886 6.783671 3.716616 8.558150 2.850874 4.949136 4.850482 4.267843 6.743149 8.090844 6.314196 6.068838 8.906648 8.814519 7.364713 6.571774 8.602962 2.553904 1.418236 6.240495 7.769585 0.000000 7.704281 6.550417 3.705252 7.818323 2.907341 10.125978 1.362668 6.129554 6.250692 4.940593 8.368490 9.775751 7.912527 7.439923 10.633288 10.469965 8.984850 8.176682 10.295932 2.501524 1.421149 8.158336 9.223157 2.440845 0.000000 6.216358 4.188743 6.460311 4.871382 8.431927 2.452547 9.809663 5.678326 6.227016 6.447625 6.990672 7.314061 7.751040 3.821407 8.336180 6.922576 8.723955 2.431511 8.993657 7.586023 7.895105 1.410061 2.772405 7.206349 9.182505 0.000000 7.371427 6.284096 4.191906 8.115267 4.872280 9.516128 2.452290 6.317529 6.102607 5.677500 7.776999 9.101806 7.190569 7.336365 9.786330 9.922754 8.075731 7.685578 9.342684 3.822578 2.431937 7.188974 8.856630 1.410080 2.772497 7.990950 0.000000 7.164831 5.001235 7.352751 5.046049 9.137782 1.368538 10.765582 6.461808 7.220717 7.164412 8.042601 8.272018 8.923895 4.255688 9.350315 7.669181 9.930114 2.769643 10.128590 8.423874 8.843089 2.431608 2.330838 8.286411 10.085360 1.415302 9.106874 0.000000 8.504442 7.420856 5.003701 9.081487 5.047612 10.642392 1.368469 7.314222 7.163312 6.456959 8.928516 10.293856 8.281446 8.419776 10.968889 11.137014 9.144051 8.846452 10.464944 4.256386 2.770215 8.453686 9.957209 2.431595 2.331078 9.257578 1.415323 10.304326 0.000000 2.505882 2.113712 3.387613 2.392516 4.801236 6.256941 8.211747 1.106285 2.173391 2.141901 3.892230 4.714200 4.773223 2.538674 6.079408 4.521280 6.134920 3.967402 6.692745 4.548005 5.771134 4.716258 4.952734 6.014749 7.017853 6.094000 7.396233 6.708197 8.347917 0.000000 2.123382 3.380003 2.980242 4.858135 4.485045 8.190479 7.044001 2.168272 1.109828 2.691123 2.794581 4.119286 2.881956 4.558283 5.135313 4.782637 4.237193 5.746371 5.199079 3.968952 4.831138 5.937716 7.015719 4.947117 6.008550 7.310583 6.179037 8.290246 7.089034 2.630192 0.000000 2.126858 2.545067 2.703242 4.677132 4.861283 7.158783 6.668548 2.173189 1.106306 2.949162 2.744565 4.065247 2.815405 3.934368 5.065109 4.748967 4.159297 4.761505 5.119145 3.950259 4.456847 4.588919 6.153774 4.092141 5.809379 5.881237 5.246759 7.016047 6.404943 3.077103 1.803480 0.000000 4.058336 3.444300 2.124032 3.962913 2.536333 7.799365 6.343643 2.179908 2.891169 1.105516 5.181339 6.361536 5.471551 4.125121 7.551015 6.590469 6.838958 5.508309 7.770254 2.636672 4.051866 6.132194 6.510351 4.783757 5.044059 7.513052 6.161692 8.206813 6.786090 2.450315 2.603466 3.475047 0.000000 4.567638 2.689436 2.123953 2.794086 2.854145 6.309480 6.468108 2.182351 3.503826 1.102835 5.871911 6.945424 6.364839 2.948483 8.244659 6.929248 7.777896 4.201498 8.619988 2.793830 4.128022 4.973382 5.053527 4.715844 5.209920 6.267220 6.098847 6.799038 6.813399 2.534283 3.756727 3.871778 1.790466 0.000000 2.776066 4.740180 4.539363 6.682016 6.253078 9.233132 7.574546 4.083265 2.568857 4.795033 2.191608 3.473209 1.094139 6.063012 3.913168 4.740652 2.171257 6.888547 3.434216 5.455275 5.757472 6.613528 8.265604 5.376447 6.882763 7.803989 6.240204 9.006965 7.268788 4.655580 2.370660 2.321175 4.878571 5.854018 0.000000 4.550207 7.117415 8.663859 8.334878 10.576785 9.972791 12.450428 6.930630 5.851318 8.307006 3.420453 2.162438 3.915645 7.838470 1.096555 2.761187 3.434668 8.269294 2.179197 9.890416 10.438701 8.000222 9.280568 9.948410 11.704133 8.800368 10.826283 9.734051 12.030567 6.838380 6.139251 6.069952 8.475937 9.107528 5.009719 0.000000 3.871472 5.962654 8.093251 6.630667 9.990546 8.218349 12.463167 5.932419 5.333732 7.419185 3.466789 2.169576 4.646782 6.308345 2.667283 1.103157 4.884284 6.712202 4.081387 9.417918 10.205901 6.731882 7.501296 9.851637 11.551539 7.529567 10.922465 8.208945 12.157510 5.572454 5.847832 5.799058 7.675394 7.998346 5.617277 2.403097 0.000000 2.768666 4.895558 6.847408 5.337818 8.542858 7.761547 11.406314 4.569490 4.152718 5.981689 2.875122 2.174826 4.214015 5.230553 3.288868 1.105703 4.874835 5.976107 4.510374 8.116762 9.072236 6.287431 6.805650 8.932064 10.379426 7.326527 10.127597 7.968472 11.270698 4.028790 4.563506 4.884922 6.118554 6.542458 4.980356 3.522466 1.792175 0.000000 2.730833 4.264860 6.642041 5.050824 8.644648 6.584956 11.106782 4.473089 4.088313 5.997642 2.854374 2.174179 4.199930 4.586356 3.305586 1.105491 4.874505 4.943678 4.522555 8.015804 8.799588 4.968622 5.818095 8.424590 10.184967 5.852544 9.533697 6.574110 10.793982 4.224849 4.847687 4.491899 6.434325 6.493446 4.961363 3.550773 1.793690 1.768799 0.000000 4.658891 6.984000 6.984758 8.914565 8.621929 11.085784 9.371599 6.467834 4.945579 7.278582 3.434220 3.950673 2.173751 8.248099 3.439047 5.465328 1.095590 8.899149 2.179520 7.816156 7.910097 8.431376 10.252299 7.360962 8.902534 9.438387 7.918665 10.699666 8.903560 6.915277 4.754821 4.677844 7.309868 8.333100 2.489083 4.345648 5.961974 5.948562 5.948896 0.000000 5.323137 7.943542 8.733761 9.600214 10.537893 11.414691 11.703085 7.598445 6.200676 8.732288 3.914166 3.457966 3.442931 8.979557 2.182072 4.744295 2.179140 9.482677 1.094997 9.768235 10.038360 9.025100 10.691486 9.459066 11.152596 9.878805 10.104173 11.025636 11.203002 7.783943 6.229826 6.146150 8.815966 9.699753 4.339645 2.509557 4.763055 5.410524 5.429111 2.517527 0.000000 4.295964 2.432190 4.595374 4.036691 6.776658 3.944318 8.247180 3.832466 4.143977 4.694357 5.073093 5.668100 5.705339 2.784020 6.732264 5.591818 6.772386 2.178280 7.232615 5.837669 6.176795 1.093107 3.434846 5.484891 7.550266 2.191245 6.411483 3.437466 7.730742 4.461039 5.215772 3.701772 5.729315 4.808459 5.658503 7.388146 6.399589 5.976060 4.660133 7.445243 8.180553 0.000000 6.360768 4.072579 6.379219 2.595457 7.677094 2.098718 10.490407 5.088296 6.334064 5.600097 7.600950 7.922561 8.676774 2.700729 9.256206 7.094767 9.907202 2.182634 10.170987 7.372971 8.289179 3.436422 1.095222 8.257013 9.481176 3.867510 9.417753 3.313327 10.439399 4.895384 7.214443 6.604463 6.427097 4.952369 8.704634 9.695816 7.777436 6.915012 6.169042 10.770270 11.199774 4.345069 0.000000 5.318064 4.116689 2.437448 6.073078 4.037451 7.720414 3.944066 4.225697 4.076616 3.838140 5.886455 7.185265 5.565035 5.242105 8.030146 7.865237 6.652340 5.681540 7.813653 2.786798 2.178947 5.266071 6.943263 1.093316 3.435232 6.260341 2.190739 7.399875 3.437239 5.325097 4.367605 3.224208 4.516186 4.344505 4.724483 9.045056 8.885966 8.043240 7.424761 6.759181 8.698784 4.450247 7.498402 0.000000 8.114988 6.980282 4.072434 7.985524 2.597485 10.572731 2.098840 6.412013 6.652658 5.073623 8.850190 10.254876 8.449771 7.774859 11.157044 10.892211 9.557642 8.627095 10.860212 2.699613 2.182693 8.769602 9.601958 3.436298 1.095251 9.842480 3.867628 10.659636 3.313573 7.183248 6.303682 6.374984 4.992181 5.253106 7.426212 12.223696 11.986266 10.695480 10.649186 9.500368 11.736074 8.230495 9.741444 4.345641 0.000000 6.646714 4.863855 6.937028 5.852238 8.986010 3.428717 9.932815 6.326808 6.670300 7.106821 7.244203 7.546124 7.875954 4.730555 8.429629 7.292152 8.729074 3.435550 8.987477 8.038871 8.169372 2.186048 3.865629 7.313868 9.436235 1.094110 7.938894 2.180543 9.241551 6.843212 7.749607 6.174622 8.177739 7.029096 7.936865 8.880558 7.843870 7.829304 6.245862 9.375100 9.800045 2.548978 4.960449 6.360768 10.187092 0.000000 7.571607 6.557901 4.867311 8.527640 5.852891 9.532819 3.428553 6.759254 6.430797 6.328998 7.854604 9.107048 7.229848 7.626423 9.699519 9.964523 7.999187 7.807079 9.215219 4.731872 3.435898 7.121244 8.991774 2.186074 3.865734 7.790990 1.094116 8.973055 2.180605 7.861737 6.618144 5.461851 6.902400 6.775378 6.354456 10.706977 10.911053 10.285213 9.541107 7.808812 9.916566 6.299228 9.658757 2.548031 4.960579 7.592000 0.000000 8.174177 6.080133 8.371927 6.108251 10.140161 2.090844 11.563842 7.548239 8.265679 8.238913 8.983194 9.143033 9.845382 5.349876 10.152972 8.521819 10.786940 3.865013 10.932570 9.408441 9.747854 3.434130 3.304137 9.128848 10.956419 2.189741 9.852089 1.095937 11.042008 7.799329 9.343631 8.014651 9.289154 7.859114 9.953743 10.477029 8.978806 8.877607 7.417576 11.542530 11.783375 4.362060 4.182005 8.259997 11.559320 2.526528 9.643791 0.000000 9.455669 8.414223 6.082630 10.116654 6.109839 11.463156 2.090864 8.361279 8.151545 7.543760 9.798398 11.143721 9.076348 9.413450 11.741788 12.037673 9.839193 9.757100 11.161663 5.350501 3.865535 9.275436 10.853753 3.434137 3.304316 9.985856 2.189805 11.046412 1.095890 9.408128 8.082060 7.342187 7.876075 7.895750 8.072530 12.796449 13.034531 12.223080 11.693477 9.515327 11.837065 8.543616 11.379112 4.361697 4.182186 9.880219 2.526716 11.722111 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1371504 0.1029781 0.0707156</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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 23005 NPrTT= 119010 LenC2= 18053 LenP2D= 53770.</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= 330 RedAO= T EigKep= 7.45D-04 NBF= 330</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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= 310 310 310 311 311 MxSgAt= 49 MxSgA2= 49.</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">-1333.77827853086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.91260515684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134326625989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.98043901624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067833859393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.42392593840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.556513077833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.17243600648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.748510068080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.21717526932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044739262831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22019645410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003021184787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22032451964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128065533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035295064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028431004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035378660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000835965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035018302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003603584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035480950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004626478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035476187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035486049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035486621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035486686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035486683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22035486695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</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">-1334.22035487</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">1.330006413264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.375003718823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.079785638316e+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=1509908568.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      349968 IEndB=      349968 NGot=  4160749568 MDV=  2668973181</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2668973181 LenY=  2668863840</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=  54615 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">1.87208438e-01 1.45450133e+00 1.41770642e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020369119 -0.029705508 -0.012763029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064992 0.009330077 0.018886648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012439668 0.010155229 0.019775435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002986504 -0.010064823 -0.049187977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014968042 -0.014939391 -0.044448484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006605206 -0.005344970 -0.001549413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008993793 -0.000862122 -0.000445839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010841925 0.025188618 -0.013153262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013854702 0.000933996 0.003734133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016485871 -0.009484915 -0.026452588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001389828 0.022411801 0.005310117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010946485 -0.018738963 0.008979349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005073751 0.010799764 -0.005365658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010649600 -0.020592168 0.041014269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001923462 0.008461660 0.003432629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004365567 -0.007050788 -0.000092968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002921029 0.010547850 -0.002368566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009403099 0.014716294 -0.007022653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003033737 0.010326315 0.009520722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016014908 0.011328350 0.040411060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018598582 -0.001690088 -0.009708816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016133237 0.012855380 0.012118637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018488416 -0.016469534 -0.012189024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021246053 0.005712806 0.012968535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026404973 -0.004855941 -0.008551706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008586959 0.005478090 0.007503607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009849223 0.002750025 0.006328823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011834346 -0.015419834 0.011537688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017795724 0.002775896 0.013745567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055662 -0.005673105 -0.005393564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007274001 0.002280243 -0.007955542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005605061 0.001889867 0.004031667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002176507 0.001633475 -0.006937134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277691 -0.004469646 -0.005841724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878508 -0.000226135 -0.006268186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003050312 -0.004363167 0.003927644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370023 0.000915514 0.005141177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001300376 -0.005463625 -0.004574521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004487732 -0.008057584 -0.000846164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001454694 0.006124874 -0.001637138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629101 0.004874580 0.004216498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002875595 0.005187581 -0.003459040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001214722 0.001096954 -0.007891478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004765211 -0.001398533 -0.005675327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022875 -0.002543474 -0.008040179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647066 0.000146794 0.006035160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002611462 0.002110298 0.005706038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001953965 -0.004475101 0.006566297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913905 0.001857087 0.006928276</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049187977</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012204562</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25749970378</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25761851632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118812536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763760210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019085779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763690141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000700685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763808991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001188495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763835857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763842047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763842512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763842636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763842651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763842644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000062</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">-1334.25763843</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.327949224936e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.152365736009e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.969989195131e+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=1509908568.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      349968 IEndB=      349968 NGot=  4160749568 MDV=  2668973181</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2668973181 LenY=  2668863840</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=  54615 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                     <array dataType="xsd:string" dictRef="x:label" size="330">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="330">-18.829371 -18.825189 -18.802293 -18.781244 -18.778762 -14.021014 -14.018373 -10.051867 -10.049771 -9.992798 -9.982797 -9.976837 -9.967426 -9.961620 -9.960061 -9.959016 -9.957434 -9.954224 -9.951095 -9.950243 -9.946954 -9.941126 -9.938208 -9.918027 -9.911729 -9.910690 -9.907120 -9.904171 -9.890197 -1.032070 -1.025903 -0.980241 -0.954572 -0.947491 -0.887520 -0.884816 -0.784095 -0.772148 -0.764600 -0.747941 -0.725458 -0.720665 -0.704904 -0.684779 -0.658740 -0.632088 -0.618416 -0.615408 -0.595402 -0.592831 -0.579638 -0.555728 -0.549479 -0.534159 -0.514722 -0.506586 -0.495421 -0.489395 -0.471526 -0.467693 -0.460781 -0.455780 -0.451395 -0.438071 -0.431347 -0.426726 -0.422669 -0.418540 -0.415931 -0.414869 -0.410125 -0.400754 -0.394594 -0.385208 -0.380767 -0.377692 -0.377137 -0.372517 -0.367779 -0.363223 -0.359971 -0.353936 -0.350136 -0.344305 -0.336068 -0.328967 -0.326025 -0.316208 -0.310646 -0.289536 -0.284652 -0.284309 -0.281872 -0.279025 -0.274443 -0.263839 -0.261154 -0.252615 -0.249989 -0.224942 -0.219972 -0.217485 -0.198167 -0.112473 -0.109952 -0.080696 -0.077757 -0.038922 -0.030857 -0.024741 -0.021873 0.016958 0.032033 0.052142 0.064264 0.074032 0.077083 0.082724 0.087655 0.092428 0.097839 0.104654 0.109211 0.112175 0.114132 0.118931 0.123319 0.126650 0.128772 0.131723 0.139669 0.142145 0.142891 0.145337 0.154904 0.156424 0.159507 0.162952 0.164932 0.170234 0.174182 0.179280 0.182167 0.188294 0.189154 0.201669 0.204906 0.207888 0.215512 0.218433 0.224897 0.231259 0.235947 0.238181 0.241499 0.250298 0.251030 0.255190 0.262193 0.265426 0.269208 0.271437 0.277235 0.278732 0.284650 0.290440 0.299354 0.303961 0.304313 0.308017 0.313224 0.314391 0.317322 0.326190 0.327050 0.327174 0.332426 0.335185 0.342598 0.348604 0.355934 0.360600 0.365007 0.367332 0.372147 0.373666 0.375623 0.378407 0.379286 0.381248 0.385434 0.389016 0.392329 0.393210 0.400757 0.405811 0.408845 0.411221 0.413045 0.415651 0.420982 0.430586 0.433496 0.437506 0.453175 0.454415 0.461053 0.471372 0.474347 0.482038 0.497884 0.502588 0.505249 0.518281 0.530957 0.534169 0.539963 0.543828 0.558260 0.574505 0.581750 0.586061 0.603557 0.606409 0.611181 0.612508 0.615449 0.620373 0.623076 0.627229 0.646049 0.648440 0.654038 0.672299 0.695738 0.707559 0.716860 0.725319 0.731923 0.742891 0.754162 0.763557 0.805994 0.809980 0.815187 0.819560 0.843792 0.853887 0.859175 0.865191 0.876255 0.884578 0.896634 0.902184 0.913843 0.916774 0.918486 0.928277 0.938960 0.948690 0.956542 0.975233 0.982965 0.995364 1.003228 1.008943 1.015237 1.020297 1.040393 1.046804 1.081646 1.087097 1.094565 1.106077 1.120727 1.129001 1.137410 1.154022 1.170201 1.180240 1.190435 1.204958 1.234669 1.264301 1.272609 1.281211 1.292555 1.298163 1.309994 1.335620 1.344887 1.368529 1.387999 1.459155 1.462797 1.475527 1.651600 1.683490 1.762599 1.784162 1.804118 22.277658 22.278752 22.297464 22.443434 22.446570 22.460754 22.529679 22.536810 22.544097 22.558087 22.567601 22.573358 22.577065 22.612163 22.634845 22.636195 22.640773 22.653076 22.689925 22.697386 22.701792 22.780181 31.494074 31.496767 41.493061 41.506886 41.537326 41.546832 41.557720</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="330">29.115425 29.115227 29.115871 29.116936 29.116870 22.046505 22.046515 15.956089 15.956096 15.957475 15.957399 15.957339 15.955908 15.955850 15.954314 15.955848 15.954275 15.953052 15.952897 15.954643 15.954569 15.954994 15.955001 15.955239 15.954702 15.955878 15.955203 15.956028 15.956081 2.448369 2.491767 2.517848 2.774554 2.838104 1.831869 1.832158 1.559114 1.674875 1.735663 1.734949 1.684673 1.685792 1.546695 1.694498 1.743838 1.718535 1.601814 1.628725 1.589349 1.579419 1.699298 1.702173 1.531408 1.532247 1.571160 1.305857 1.373563 1.387752 1.428450 1.498810 1.454432 1.516590 1.482121 1.419244 1.424397 1.565881 1.532703 1.797032 1.525110 1.571385 1.706102 1.605584 1.303271 1.374557 1.385259 1.400215 1.342876 0.986582 1.288106 1.444576 1.441163 1.553549 1.507000 1.193607 2.145278 1.617219 1.409207 1.924310 1.456285 1.929202 1.743106 1.609424 1.680193 1.640378 2.230710 1.316883 1.318103 2.431487 2.434134 1.171626 1.921942 1.921165 1.617065 1.813731 1.816228 1.593978 1.596321 1.402613 1.566115 1.997931 2.003200 2.311141 2.202197 2.095591 1.515645 1.858722 1.868745 1.345508 1.328886 1.364746 1.733419 1.546343 1.410506 1.299277 1.357739 1.614827 1.275817 1.575620 1.426832 1.275947 1.273854 1.715389 1.455343 1.788687 1.391989 1.638945 1.410135 1.819371 1.469600 1.453669 1.659818 1.243892 1.101956 1.498234 1.615395 1.678647 1.764360 1.678109 1.685057 1.177437 1.483984 1.379010 1.296853 1.376211 1.284467 1.537928 1.484262 1.707004 1.428546 1.314384 1.322380 1.354287 1.365493 1.327238 1.596113 1.571611 1.490541 1.579453 1.756478 1.560418 1.750484 1.468223 1.538253 1.679808 1.815074 1.637704 1.952570 1.838889 1.760639 1.533382 1.874030 1.684625 1.878051 1.775835 1.742624 1.721087 2.152426 2.076208 2.198890 1.963624 1.915981 2.287971 1.626973 2.145852 2.198133 1.791674 1.932318 1.835406 1.941389 1.964288 2.063811 1.775663 1.840905 2.239315 1.602110 2.197086 2.355064 2.227163 2.262130 2.777981 2.111144 1.942627 1.977706 2.067693 2.085381 2.249653 2.338396 2.130495 2.831092 2.884909 2.283940 2.158668 2.619411 2.696189 2.079677 2.247768 2.375653 2.427899 2.114535 2.685173 2.213257 2.172330 1.976432 2.151182 2.587462 2.535968 2.602461 2.514568 2.471942 2.467186 2.501998 2.452047 2.689803 2.609888 2.501696 2.673494 2.776789 2.817013 2.785429 2.862299 2.886202 2.876609 2.904958 2.819760 2.807087 2.821625 2.885505 2.723293 2.979158 2.854118 2.837047 2.867983 2.953269 2.972824 2.960058 2.973574 3.092055 2.907377 2.834617 2.856016 2.619028 2.706498 2.753213 2.712851 2.648297 2.670832 2.700386 2.634236 2.830329 2.768177 2.825097 2.946728 2.748030 2.871690 2.822826 2.777552 2.883014 2.970334 3.096276 3.177885 3.105050 3.209106 3.189041 3.511271 3.154933 3.322200 5.050499 5.049036 5.360447 5.327423 5.435758 57.409543 57.408633 57.408991 57.407853 57.408022 57.410322 57.407262 57.399992 57.400825 57.398352 57.400825 57.406213 57.400320 57.382807 57.392747 57.396801 57.393432 57.395425 57.392575 57.384659 57.384853 57.382802 80.069640 80.069633 105.849350 105.848179 105.839940 105.839557 105.841546</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.327949224936D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12489.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 05:33:08 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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.268258 -0.240332 -0.255776 -0.209889 -0.213836 0.015591 0.015253 -0.070603 -0.321278 -0.308988 0.225660 0.321451 -0.353297 0.182376 -0.402276 -0.803884 -0.239614 0.250972 -0.241761 0.230475 0.201692 -0.285448 -0.455730 -0.273882 -0.437335 -0.187820 -0.189508 -0.334434 -0.335350 0.267520 0.206673 0.229029 0.241495 0.275979 0.234620 0.244699 0.219829 0.243487 0.242150 0.232717 0.233113 0.271824 0.282888 0.276733 0.286576 0.243882 0.244609 0.253507 0.254500</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-14.02101 -14.01837 -10.05187 -10.04977 -9.99280 -9.98280 -9.97684 -9.96743 -9.96162 -9.96006 -9.95902 -9.95743 -9.95422 -9.95110 -9.95024 -9.94695 -9.94113 -9.93821 -9.91803 -9.91173 -9.91069 -9.90712 -9.90417 -9.89020 -1.03207 -1.02590 -0.98024 -0.95457 -0.94749 -0.88752 -0.88482 -0.78409 -0.77215 -0.76460 -0.74794 -0.72546 -0.72066 -0.70490 -0.68478 -0.65874 -0.63209 -0.61842 -0.61541 -0.59540 -0.59283 -0.57964 -0.55573 -0.54948 -0.53416 -0.51472 -0.50659 -0.49542 -0.48940 -0.47153 -0.46769 -0.46078 -0.45578 -0.45140 -0.43807 -0.43135 -0.42673 -0.42267 -0.41854 -0.41593 -0.41487 -0.41012 -0.40075 -0.39459 -0.38521 -0.38077 -0.37769 -0.37714 -0.37252 -0.36778 -0.36322 -0.35997 -0.35394 -0.35014 -0.34431 -0.33607 -0.32897 -0.32602 -0.31621 -0.31065 -0.28954 -0.28465 -0.28431 -0.28187 -0.27902 -0.27444 -0.26384 -0.26115 -0.25261 -0.24999 -0.22494 -0.21997 -0.21749 -0.19817</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.11247 -0.10995 -0.08070 -0.07776 -0.03892 -0.03086 -0.02474 -0.02187 0.01696 0.03203 0.05214 0.06426 0.07403 0.07708 0.08272 0.08765 0.09243 0.09784 0.10465 0.10921 0.11218 0.11413 0.11893 0.12332 0.12665 0.12877 0.13172 0.13967 0.14214 0.14289 0.14534 0.15490 0.15642 0.15951 0.16295 0.16493 0.17023 0.17418 0.17928 0.18217 0.18829 0.18915 0.20167 0.20491 0.20789 0.21551 0.21843 0.22490 0.23126 0.23595 0.23818 0.24150 0.25030 0.25103 0.25519 0.26219 0.26543 0.26921 0.27144 0.27723 0.27873 0.28465 0.29044 0.29935 0.30396 0.30431 0.30802 0.31322 0.31439 0.31732 0.32619 0.32705 0.32717 0.33243 0.33518 0.34260 0.34860 0.35593 0.36060 0.36501 0.36733 0.37215 0.37367 0.37562 0.37841 0.37929 0.38125 0.38543 0.38902 0.39233 0.39321 0.40076 0.40581 0.40884 0.41122 0.41304 0.41565 0.42098 0.43059 0.43350 0.43751 0.45317 0.45441 0.46105 0.47137 0.47435 0.48204 0.49788 0.50259 0.50525 0.51828 0.53096 0.53417 0.53996 0.54383 0.55826 0.57451 0.58175 0.58606 0.60356 0.60641 0.61118 0.61251 0.61545 0.62037 0.62308 0.62723 0.64605 0.64844 0.65404 0.67230 0.69574 0.70756 0.71686 0.72532 0.73192 0.74289 0.75416 0.76356 0.80599 0.80998 0.81519 0.81956 0.84379 0.85389 0.85918 0.86519 0.87625 0.88458 0.89663 0.90218 0.91384 0.91677 0.91849 0.92828 0.93896 0.94869 0.95654 0.97523 0.98297 0.99536 1.00323 1.00894 1.01524 1.02030 1.04039 1.04680 1.08165 1.08710 1.09457 1.10608 1.12073 1.12900 1.13741 1.15402 1.17020 1.18024 1.19044 1.20496 1.23467 1.26430 1.27261 1.28121 1.29255 1.29816 1.30999 1.33562 1.34489 1.36853 1.38800 1.45916 1.46280 1.47553 1.65160 1.68349 1.76260 1.78416 1.80412 22.27766 22.27875 22.29746 22.44343 22.44657 22.46075 22.52968 22.53681 22.54410 22.55809 22.56760 22.57336 22.57707 22.61216 22.63484 22.63619 22.64077 22.65308 22.68993 22.69739 22.70179 22.78018 31.49407 31.49677 41.49306 41.50689 41.53733 41.54683 41.55772</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,17,27,26,15,24,22,13,29,28,25,23,9,10,12,21,18,8,11,20,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:49OOOO1O1N2N2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s1;s11;s11;s2s4;s12;s12;s13;s14;s15s17;s3s5;s20;s18;s6s18;s21;s7s21;s22;s24;s6s26;s7s27;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s19;s22;s23;s24;s25;s26;s27;s28;s29;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029522</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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H20N2O5)]</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="1.99784"
                        y3="1.40982"
                        z3="-0.72113"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.63049"
                        y3="-1.14902"
                        z3="-0.39849"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.03606"
                        y3="0.00284"
                        z3="-1.01532"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.26868"
                        y3="-2.69162"
                        z3="-2.03157"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.69416"
                        y3="-0.06831"
                        z3="-2.65415"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.21529"
                        y3="-5.49149"
                        z3="1.04762"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.6025"
                        y3="0.93782"
                        z3="0.30559"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.35288"
                        y3="-0.15519"
                        z3="-1.4771"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.55245"
                        y3="1.22182"
                        z3="-0.85283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0425"
                        y3="-0.36584"
                        z3="-2.05857"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45198"
                        y3="2.59031"
                        z3="-0.09416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.86723"
                        y3="2.68286"
                        z3="0.0512"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.59358"
                        y3="3.61976"
                        z3="0.35818"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.12621"
                        y3="-2.39104"
                        z3="-0.8210"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.3868"
                        y3="3.84357"
                        z3="0.6665"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7599"
                        y3="1.56412"
                        z3="-0.44506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.14761"
                        y3="4.76864"
                        z3="0.96991"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.4458"
                        y3="-3.27741"
                        z3="0.33145"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.54409"
                        y3="4.88482"
                        z3="1.12663"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.36496"
                        y3="0.09946"
                        z3="-1.45626"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.29426"
                        y3="0.42423"
                        z3="-0.33937"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.33157"
                        y3="-2.85548"
                        z3="1.68056"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.89135"
                        y3="-4.60085"
                        z3="0.06845"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.87123"
                        y3="0.52472"
                        z3="1.01057"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.66714"
                        y3="0.63708"
                        z3="-0.63861"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.66427"
                        y3="-3.76777"
                        z3="2.70296"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.82993"
                        y3="0.83465"
                        z3="1.99706"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.09815"
                        y3="-5.06595"
                        z3="2.34303"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.17447"
                        y3="1.03271"
                        z3="1.60193"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.08652"
                        y3="-0.31994"
                        z3="-2.28858"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.11883"
                        y3="2.00008"
                        z3="-1.51464"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.05545"
                        y3="1.27231"
                        z3="0.13427"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.19797"
                        y3="0.27143"
                        z3="-2.94845"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.19695"
                        y3="-1.41726"
                        z3="-2.35337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.50837"
                        y3="3.54644"
                        z3="0.23953"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.47336"
                        y3="3.93046"
                        z3="0.78603"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.82036"
                        y3="1.78205"
                        z3="-0.23317"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.6444"
                        y3="1.4132"
                        z3="-1.53431"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.49578"
                        y3="0.60163"
                        z3="0.03027"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.48291"
                        y3="5.56676"
                        z3="1.31846"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.97621"
                        y3="5.77306"
                        z3="1.5992"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.99656"
                        y3="-1.83941"
                        z3="1.90475"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.98872"
                        y3="-4.94622"
                        z3="-0.96632"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.82147"
                        y3="0.35561"
                        z3="1.2650"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.01608"
                        y3="0.55998"
                        z3="-1.67393"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.59416"
                        y3="-3.48482"
                        z3="3.75752"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.54892"
                        y3="0.91995"
                        z3="3.05103"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.36624"
                        y3="-5.80165"
                        z3="3.10982"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.94754"
                        y3="1.2743"
                        z3="2.34015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
               </bondArray>
               <formula concise="C 22 H 20 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2457999999997</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/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,17,27,26,15,24,22,13,29,28,25,23,9,10,12,21,18,8,11,20,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:49OOOO1O1N2N2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s1;s11;s11;s2s4;s12;s12;s13;s14;s15s17;s3s5;s20;s18;s6s18;s21;s7s21;s22;s24;s6s26;s7s27;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s19;s22;s23;s24;s25;s26;s27;s28;s29;/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-7636.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=000029522-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000029522</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000130 0.000031 0.125089 0.024668</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">-7.115190e-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">2520.1696832355</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="1.997844"
                                 y3="1.409818"
                                 z3="-0.721133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.63049"
                                 y3="-1.149021"
                                 z3="-0.398493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.036062"
                                 y3="0.002843"
                                 z3="-1.015321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.26868"
                                 y3="-2.691623"
                                 z3="-2.031568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.694157"
                                 y3="-0.068313"
                                 z3="-2.65415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.215292"
                                 y3="-5.491489"
                                 z3="1.047622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.602503"
                                 y3="0.937815"
                                 z3="0.30559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.352882"
                                 y3="-0.155193"
                                 z3="-1.477102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.552452"
                                 y3="1.221817"
                                 z3="-0.852825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.042496"
                                 y3="-0.365843"
                                 z3="-2.058569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.451976"
                                 y3="2.590307"
                                 z3="-0.09416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.867229"
                                 y3="2.682862"
                                 z3="0.051199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.593579"
                                 y3="3.619762"
                                 z3="0.358177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.126214"
                                 y3="-2.391044"
                                 z3="-0.820995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.386805"
                                 y3="3.843574"
                                 z3="0.666503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.759904"
                                 y3="1.564124"
                                 z3="-0.445059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.147611"
                                 y3="4.768641"
                                 z3="0.969905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.445799"
                                 y3="-3.277407"
                                 z3="0.331451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.544088"
                                 y3="4.884823"
                                 z3="1.126633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.36496"
                                 y3="0.099456"
                                 z3="-1.456261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.294256"
                                 y3="0.424229"
                                 z3="-0.33937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.331569"
                                 y3="-2.855478"
                                 z3="1.68056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.891352"
                                 y3="-4.60085"
                                 z3="0.068453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.871233"
                                 y3="0.524721"
                                 z3="1.010572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.667142"
                                 y3="0.637075"
                                 z3="-0.638613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.664272"
                                 y3="-3.767769"
                                 z3="2.702962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.829933"
                                 y3="0.834653"
                                 z3="1.997062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.098148"
                                 y3="-5.065953"
                                 z3="2.343034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.17447"
                                 y3="1.032709"
                                 z3="1.601927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.086524"
                                 y3="-0.319936"
                                 z3="-2.28858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.118831"
                                 y3="2.000082"
                                 z3="-1.514635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.055446"
                                 y3="1.272314"
                                 z3="0.134266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.19797"
                                 y3="0.271425"
                                 z3="-2.948447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.196955"
                                 y3="-1.41726"
                                 z3="-2.353374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.508367"
                                 y3="3.546437"
                                 z3="0.239525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.473358"
                                 y3="3.93046"
                                 z3="0.786034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.820361"
                                 y3="1.782045"
                                 z3="-0.23317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.644398"
                                 y3="1.413197"
                                 z3="-1.534306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.495775"
                                 y3="0.601625"
                                 z3="0.030274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.482906"
                                 y3="5.56676"
                                 z3="1.318461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.97621"
                                 y3="5.773062"
                                 z3="1.599203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.996555"
                                 y3="-1.839412"
                                 z3="1.904745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.988717"
                                 y3="-4.946216"
                                 z3="-0.966319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.821466"
                                 y3="0.355613"
                                 z3="1.264996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.016081"
                                 y3="0.559983"
                                 z3="-1.673926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.594159"
                                 y3="-3.48482"
                                 z3="3.757524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.548916"
                                 y3="0.919946"
                                 z3="3.051029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.36624"
                                 y3="-5.801651"
                                 z3="3.109815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.947537"
                                 y3="1.274299"
                                 z3="2.340152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2457999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,17,27,26,15,24,22,13,29,28,25,23,9,10,12,21,18,8,11,20,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:49OOOO1O1N2N2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s1;s11;s11;s2s4;s12;s12;s13;s14;s15s17;s3s5;s20;s18;s6s18;s21;s7s21;s22;s24;s6s26;s7s27;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.919146 0.000000 4.282350 2.969473 0.000000 4.367006 2.335346 4.383403 0.000000 6.190339 4.995847 2.332403 5.647930 0.000000 7.127680 4.843539 7.246891 4.268107 8.833773 0.000000 8.674267 7.560873 4.844725 8.977230 4.269758 10.938010 0.000000 2.393042 1.492701 2.438293 2.753107 4.215627 6.190223 7.262922 0.000000 1.463504 2.415239 2.865782 4.149389 4.789874 7.172532 7.253686 1.525027 0.000000 3.766348 2.483566 1.487101 3.278950 2.733962 6.821573 6.180813 1.526289 2.553104 0.000000 1.411696 4.170492 5.261748 5.749132 7.169153 8.165483 9.212715 3.722431 2.461002 4.980869 0.000000 2.389924 5.036073 6.570298 6.322615 8.488960 8.398915 10.617212 4.768741 3.733585 6.152327 1.425706 0.000000 2.492427 4.923554 5.304988 6.756480 7.115909 9.158425 8.623883 4.376970 2.881078 5.354867 1.414649 2.478205 0.000000 3.900803 1.402452 3.970950 1.255441 5.656104 3.780288 8.490204 2.455107 3.658276 3.215017 5.205746 5.832530 6.143180 0.000000 3.681825 6.337991 7.670265 7.727295 9.572437 9.591878 11.372712 6.071055 4.887150 7.390705 2.427519 1.412732 2.819090 7.191284 0.000000 2.780108 4.941193 6.996281 5.728616 8.889099 7.647537 11.404386 4.841798 4.241002 6.324242 2.550042 1.514832 3.859592 5.384086 2.563331 0.000000 3.763473 6.260423 6.645079 8.089308 8.405721 10.260648 9.575022 5.783860 4.294978 6.761018 2.443361 2.855097 1.414597 7.450615 2.441678 4.369797 0.000000 4.835573 2.393235 4.969627 2.440978 6.755090 2.450955 9.085369 3.770086 4.737467 4.514533 5.968551 6.439462 6.898804 1.488592 7.711689 5.918334 8.101793 0.000000 4.228566 6.871851 7.717498 8.517878 9.550920 10.461348 10.918163 6.508840 5.126963 7.664970 2.819193 2.471763 2.448548 7.910601 1.416365 3.869815 1.410039 8.465053 0.000000 5.569302 4.317544 1.403471 5.439827 1.253577 8.286574 3.780033 3.726611 4.119459 2.443996 6.472743 7.826301 6.346010 5.174630 8.866477 8.317523 7.620762 6.143494 8.792384 0.000000 6.380255 5.170274 2.394560 6.596842 2.441500 8.904700 2.451071 4.819342 4.938660 3.762154 7.089687 8.477252 6.735325 6.126926 9.384270 9.126245 7.879452 6.862969 9.137051 1.488796 0.000000 4.940122 2.779563 5.174815 3.716275 7.198328 2.851338 8.901074 4.268512 4.863065 5.080901 5.836225 6.305363 6.614082 2.552577 7.432367 5.983696 7.700529 1.418156 8.069345 6.374062 6.818101 0.000000 6.063243 3.704448 6.147612 2.905677 7.691188 1.362698 10.142910 4.951717 6.045234 5.573775 7.214810 7.546976 8.231104 2.501959 8.825715 6.819031 9.416244 1.420981 9.686551 7.214322 7.979943 2.441018 0.000000 6.182901 5.005236 2.782885 6.783671 3.716616 8.558151 2.850874 4.949137 4.850482 4.267843 6.743148 8.090844 6.314196 6.068838 8.906647 8.814519 7.364713 6.571774 8.602961 2.553904 1.418235 6.240495 7.769585 0.000000 7.704281 6.550417 3.705253 7.818323 2.907341 10.125979 1.362668 6.129555 6.250693 4.940594 8.368490 9.775751 7.912527 7.439923 10.633288 10.469965 8.984850 8.176682 10.295932 2.501524 1.421149 8.158336 9.223157 2.440845 0.000000 6.216358 4.188743 6.460311 4.871381 8.431927 2.452546 9.809663 5.678326 6.227016 6.447625 6.990672 7.314062 7.751040 3.821407 8.336180 6.922576 8.723955 2.431512 8.993657 7.586023 7.895105 1.410061 2.772405 7.206349 9.182505 0.000000 7.371427 6.284096 4.191906 8.115267 4.872280 9.516129 2.452290 6.317530 6.102608 5.677501 7.777000 9.101807 7.190569 7.336365 9.786330 9.922754 8.075731 7.685578 9.342684 3.822578 2.431936 7.188974 8.856630 1.410080 2.772497 7.990950 0.000000 7.164830 5.001235 7.352750 5.046048 9.137781 1.368538 10.765581 6.461808 7.220716 7.164411 8.042601 8.272018 8.923894 4.255687 9.350314 7.669180 9.930114 2.769643 10.128589 8.423873 8.843089 2.431607 2.330838 8.286411 10.085359 1.415301 9.106874 0.000000 8.504442 7.420856 5.003702 9.081488 5.047613 10.642393 1.368469 7.314223 7.163313 6.456960 8.928516 10.293856 8.281446 8.419776 10.968888 11.137014 9.144051 8.846452 10.464944 4.256386 2.770214 8.453686 9.957209 2.431595 2.331079 9.257578 1.415322 10.304326 0.000000 2.505882 2.113712 3.387612 2.392516 4.801236 6.256942 8.211747 1.106285 2.173391 2.141901 3.892230 4.714200 4.773222 2.538675 6.079407 4.521280 6.134920 3.967402 6.692744 4.548006 5.771135 4.716258 4.952734 6.014749 7.017853 6.094000 7.396233 6.708197 8.347918 0.000000 2.123381 3.380003 2.980242 4.858134 4.485045 8.190479 7.044002 2.168271 1.109827 2.691124 2.794581 4.119285 2.881956 4.558283 5.135312 4.782636 4.237193 5.746370 5.199078 3.968953 4.831138 5.937716 7.015718 4.947117 6.008551 7.310583 6.179038 8.290245 7.089034 2.630191 0.000000 2.126858 2.545068 2.703241 4.677133 4.861282 7.158784 6.668548 2.173189 1.106306 2.949163 2.744566 4.065247 2.815404 3.934369 5.065109 4.748968 4.159297 4.761504 5.119144 3.950259 4.456847 4.588919 6.153774 4.092141 5.809379 5.881238 5.246759 7.016047 6.404943 3.077103 1.803480 0.000000 4.058336 3.444299 2.124032 3.962913 2.536332 7.799366 6.343643 2.179908 2.891168 1.105516 5.181339 6.361536 5.471551 4.125121 7.551015 6.590469 6.838958 5.508308 7.770253 2.636672 4.051866 6.132193 6.510350 4.783756 5.044059 7.513051 6.161691 8.206812 6.786089 2.450315 2.603466 3.475047 0.000000 4.567638 2.689436 2.123954 2.794086 2.854145 6.309481 6.468108 2.182352 3.503826 1.102835 5.871911 6.945425 6.364839 2.948483 8.244659 6.929249 7.777897 4.201497 8.619988 2.793830 4.128022 4.973382 5.053527 4.715844 5.209920 6.267220 6.098847 6.799038 6.813399 2.534284 3.756728 3.871779 1.790466 0.000000 2.776067 4.740180 4.539363 6.682016 6.253078 9.233132 7.574546 4.083264 2.568858 4.795034 2.191608 3.473209 1.094139 6.063012 3.913168 4.740653 2.171257 6.888547 3.434216 5.455275 5.757473 6.613528 8.265603 5.376447 6.882763 7.803989 6.240205 9.006965 7.268788 4.655580 2.370660 2.321175 4.878571 5.854019 0.000000 4.550207 7.117415 8.663858 8.334877 10.576785 9.972790 12.450428 6.930629 5.851318 8.307005 3.420453 2.162437 3.915646 7.838470 1.096556 2.761187 3.434669 8.269294 2.179197 9.890417 10.438701 8.000222 9.280568 9.948410 11.704134 8.800368 10.826284 9.734050 12.030567 6.838379 6.139250 6.069952 8.475937 9.107528 5.009719 0.000000 3.871472 5.962654 8.093250 6.630667 9.990547 8.218348 12.463167 5.932418 5.333732 7.419185 3.466789 2.169576 4.646782 6.308346 2.667283 1.103157 4.884285 6.712201 4.081386 9.417918 10.205901 6.731882 7.501296 9.851637 11.551540 7.529567 10.922465 8.208945 12.157510 5.572454 5.847832 5.799059 7.675394 7.998346 5.617277 2.403097 0.000000 2.768666 4.895558 6.847408 5.337817 8.542858 7.761546 11.406313 4.569489 4.152718 5.981689 2.875121 2.174826 4.214014 5.230553 3.288867 1.105703 4.874836 5.976107 4.510373 8.116762 9.072236 6.287431 6.805649 8.932064 10.379426 7.326527 10.127597 7.968472 11.270698 4.028790 4.563505 4.884922 6.118554 6.542459 4.980356 3.522466 1.792175 0.000000 2.730833 4.264860 6.642041 5.050823 8.644648 6.584955 11.106782 4.473088 4.088312 5.997642 2.854375 2.174179 4.199930 4.586357 3.305585 1.105491 4.874505 4.943678 4.522554 8.015804 8.799588 4.968622 5.818094 8.424590 10.184967 5.852544 9.533697 6.574109 10.793982 4.224849 4.847687 4.491899 6.434325 6.493447 4.961363 3.550772 1.793690 1.768799 0.000000 4.658892 6.984000 6.984758 8.914565 8.621929 11.085784 9.371600 6.467834 4.945580 7.278583 3.434220 3.950673 2.173751 8.248100 3.439048 5.465328 1.095590 8.899149 2.179520 7.816156 7.910097 8.431377 10.252299 7.360962 8.902534 9.438388 7.918666 10.699666 8.903560 6.915277 4.754821 4.677844 7.309868 8.333100 2.489083 4.345649 5.961975 5.948563 5.948897 0.000000 5.323137 7.943542 8.733761 9.600214 10.537894 11.414692 11.703086 7.598445 6.200677 8.732288 3.914166 3.457966 3.442931 8.979558 2.182073 4.744296 2.179140 9.482677 1.094998 9.768236 10.038361 9.025101 10.691486 9.459066 11.152597 9.878805 10.104174 11.025636 11.203002 7.783943 6.229826 6.146150 8.815967 9.699754 4.339645 2.509557 4.763056 5.410525 5.429111 2.517527 0.000000 4.295964 2.432190 4.595373 4.036691 6.776658 3.944318 8.247179 3.832466 4.143977 4.694358 5.073094 5.668101 5.705339 2.784020 6.732263 5.591818 6.772387 2.178280 7.232615 5.837669 6.176796 1.093107 3.434846 5.484891 7.550266 2.191246 6.411483 3.437466 7.730742 4.461040 5.215772 3.701773 5.729315 4.808459 5.658503 7.388146 6.399589 5.976060 4.660133 7.445243 8.180554 0.000000 6.360768 4.072579 6.379219 2.595457 7.677094 2.098718 10.490407 5.088296 6.334064 5.600096 7.600951 7.922562 8.676774 2.700729 9.256206 7.094767 9.907202 2.182634 10.170986 7.372971 8.289179 3.436422 1.095222 8.257013 9.481176 3.867509 9.417752 3.313326 10.439399 4.895385 7.214442 6.604464 6.427098 4.952369 8.704634 9.695816 7.777435 6.915012 6.169042 10.770271 11.199775 4.345069 0.000000 5.318064 4.116688 2.437448 6.073078 4.037451 7.720413 3.944066 4.225696 4.076616 3.838140 5.886455 7.185265 5.565035 5.242105 8.030145 7.865237 6.652340 5.681540 7.813652 2.786798 2.178947 5.266071 6.943262 1.093316 3.435232 6.260341 2.190740 7.399875 3.437240 5.325097 4.367605 3.224207 4.516185 4.344504 4.724483 9.045056 8.885966 8.043239 7.424761 6.759181 8.698784 4.450247 7.498401 0.000000 8.114988 6.980282 4.072434 7.985524 2.597485 10.572731 2.098840 6.412013 6.652658 5.073623 8.850190 10.254876 8.449770 7.774859 11.157043 10.892211 9.557642 8.627094 10.860212 2.699612 2.182693 8.769602 9.601957 3.436298 1.095251 9.842480 3.867628 10.659636 3.313574 7.183248 6.303682 6.374983 4.992180 5.253105 7.426212 12.223695 11.986266 10.695479 10.649185 9.500369 11.736075 8.230495 9.741444 4.345641 0.000000 6.646714 4.863856 6.937027 5.852238 8.986010 3.428716 9.932815 6.326808 6.670300 7.106821 7.244204 7.546124 7.875954 4.730555 8.429629 7.292152 8.729075 3.435550 8.987477 8.038871 8.169372 2.186048 3.865630 7.313869 9.436235 1.094110 7.938894 2.180543 9.241551 6.843213 7.749607 6.174622 8.177739 7.029096 7.936866 8.880558 7.843870 7.829303 6.245863 9.375100 9.800046 2.548978 4.960448 6.360768 10.187092 0.000000 7.571608 6.557902 4.867311 8.527640 5.852891 9.532820 3.428553 6.759254 6.430798 6.328999 7.854604 9.107049 7.229848 7.626423 9.699519 9.964523 7.999188 7.807079 9.215219 4.731873 3.435898 7.121244 8.991774 2.186075 3.865735 7.790990 1.094117 8.973054 2.180605 7.861737 6.618145 5.461851 6.902400 6.775378 6.354457 10.706978 10.911053 10.285213 9.541107 7.808812 9.916567 6.299228 9.658757 2.548032 4.960579 7.592000 0.000000 8.174177 6.080133 8.371927 6.108251 10.140161 2.090843 11.563842 7.548239 8.265679 8.238913 8.983194 9.143033 9.845382 5.349876 10.152971 8.521819 10.786941 3.865013 10.932569 9.408441 9.747854 3.434130 3.304137 9.128848 10.956420 2.189741 9.852089 1.095937 11.042008 7.799330 9.343630 8.014652 9.289154 7.859114 9.953743 10.477028 8.978805 8.877606 7.417576 11.542530 11.783375 4.362060 4.182004 8.259997 11.559320 2.526528 9.643791 0.000000 9.455669 8.414223 6.082630 10.116654 6.109840 11.463156 2.090864 8.361279 8.151545 7.543760 9.798398 11.143721 9.076348 9.413450 11.741788 12.037673 9.839193 9.757100 11.161662 5.350501 3.865535 9.275436 10.853753 3.434137 3.304316 9.985857 2.189805 11.046412 1.095890 9.408128 8.082060 7.342187 7.876075 7.895750 8.072531 12.796449 13.034532 12.223080 11.693478 9.515327 11.837066 8.543616 11.379112 4.361698 4.182186 9.880219 2.526716 11.722111 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H20N2O5</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="-2.02025"
                                 y3="-1.442157"
                                 z3="-0.759324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.639951"
                                 y3="1.11725"
                                 z3="-0.503165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.041294"
                                 y3="-0.092994"
                                 z3="-0.908137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.168681"
                                 y3="2.572794"
                                 z3="-2.251215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.786818"
                                 y3="-0.129192"
                                 z3="-2.454726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.245548"
                                 y3="5.548608"
                                 z3="0.612632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="6.516864"
                                 y3="-0.997418"
                                 z3="0.711322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.316798"
                                 y3="0.062335"
                                 z3="-1.508592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.567557"
                                 y3="-1.275828"
                                 z3="-0.821464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.110704"
                                 y3="0.226755"
                                 z3="-2.023141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.522814"
                                 y3="-2.581488"
                                 z3="-0.094314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.944942"
                                 y3="-2.652057"
                                 z3="-0.02214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.703477"
                                 y3="-3.592495"
                                 z3="0.460468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.096093"
                                 y3="2.33862"
                                 z3="-1.019946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.511962"
                                 y3="-3.771655"
                                 z3="0.62655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.794978"
                                 y3="-1.554018"
                                 z3="-0.627504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.304553"
                                 y3="-4.700143"
                                 z3="1.103047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.466543"
                                 y3="3.290755"
                                 z3="0.062695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.708854"
                                 y3="-4.793851"
                                 z3="1.188888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.390862"
                                 y3="-0.226888"
                                 z3="-1.269345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.253837"
                                 y3="-0.498075"
                                 z3="-0.08687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.431227"
                                 y3="2.943402"
                                 z3="1.437201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.880227"
                                 y3="4.601796"
                                 z3="-0.296782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.756791"
                                 y3="-0.519235"
                                 z3="1.241244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.638138"
                                 y3="-0.740565"
                                 z3="-0.2980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.807372"
                                 y3="3.914321"
                                 z3="2.388045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.656404"
                                 y3="-0.78314"
                                 z3="2.294514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.204449"
                                 y3="5.19464"
                                 z3="1.933962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.017803"
                                 y3="-1.015921"
                                 z3="1.98541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.003071"
                                 y3="0.188827"
                                 z3="-2.367019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.108549"
                                 y3="-2.093866"
                                 z3="-1.414627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.125642"
                                 y3="-1.276191"
                                 z3="0.192748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.306198"
                                 y3="-0.460488"
                                 z3="-2.866732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.294357"
                                 y3="1.258602"
                                 z3="-2.366373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.612572"
                                 y3="-3.536433"
                                 z3="0.397826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.604426"
                                 y3="-3.841194"
                                 z3="0.690741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.868079"
                                 y3="-1.749502"
                                 z3="-0.462596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.618501"
                                 y3="-1.465019"
                                 z3="-1.715399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.544836"
                                 y3="-0.569191"
                                 z3="-0.19201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.670014"
                                 y3="-5.484071"
                                 z3="1.53099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.177321"
                                 y3="-5.650198"
                                 z3="1.685104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.121879"
                                 y3="1.938165"
                                 z3="1.735002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.916773"
                                 y3="4.890022"
                                 z3="-1.352766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.696984"
                                 y3="-0.326045"
                                 z3="1.427866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.043809"
                                 y3="-0.724554"
                                 z3="-1.315226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.798316"
                                 y3="3.689777"
                                 z3="3.458828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.31743"
                                 y3="-0.806962"
                                 z3="3.334524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.504436"
                                 y3="5.974405"
                                 z3="2.643223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.746443"
                                 y3="-1.223593"
                                 z3="2.7772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2457999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,17,27,26,15,24,22,13,29,28,25,23,9,10,12,21,18,8,11,20,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:49OOOO1O1N2N2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s1;s11;s11;s2s4;s12;s12;s13;s14;s15s17;s3s5;s20;s18;s6s18;s21;s7s21;s22;s24;s6s26;s7s27;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1371504 0.1029781 0.0707156</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= 23005 NPrTT= 119010 LenC2= 18053 LenP2D= 53770.</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= 330 RedAO= T EigKep= 7.45D-04 NBF= 330</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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= 308 310 310 310 311 MxSgAt= 49 MxSgA2= 49.</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">-1333.83682739822</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.95297321471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116145816481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.98458608403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031612869328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.56914417391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.415441910118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.22684297082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.657698796902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25310403947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026261068650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25725163213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004147592660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25749883280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247200677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25754143952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042606716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25754975400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008314484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25762450980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074755796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763298393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008474129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25762769282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005291109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763390653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006213715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763416375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763416557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763416563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763416571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.25763416571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1334.25763417</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">1.327949253245e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.152365745414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.969989174768e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      349852 IEndB=      349852 NGot=   939524096 MDV=   939300115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939300115 LenY=   939190774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523272 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 5.16D+02 8.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.11D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.08D+00 8.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 7.99D-04 3.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.00D-07 6.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 1.51D-11 4.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 2.57D-15 3.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 723 with 150 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 263.59 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">278.075 -26.797 259.136 0.133 -20.877 253.561</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">471.184 -67.460 437.537 -9.797 -70.414 544.817</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">PT8118.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 06:07:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.82937 -18.82519 -18.80229 -18.78124 -18.77877 -14.02101 -14.01837 -10.05186 -10.04977 -9.99280 -9.98280 -9.97684 -9.96742 -9.96162 -9.96006 -9.95901 -9.95744 -9.95422 -9.95109 -9.95024 -9.94695 -9.94113 -9.93821 -9.91803 -9.91173 -9.91069 -9.90712 -9.90417 -9.89020 -1.03207 -1.02590 -0.98024 -0.95457 -0.94749 -0.88751 -0.88482 -0.78410 -0.77215 -0.76460 -0.74794 -0.72546 -0.72067 -0.70490 -0.68478 -0.65874 -0.63209 -0.61842 -0.61541 -0.59540 -0.59283 -0.57964 -0.55573 -0.54948 -0.53416 -0.51472 -0.50658 -0.49542 -0.48939 -0.47153 -0.46769 -0.46078 -0.45578 -0.45140 -0.43807 -0.43135 -0.42673 -0.42267 -0.41854 -0.41593 -0.41487 -0.41013 -0.40075 -0.39459 -0.38521 -0.38077 -0.37769 -0.37714 -0.37252 -0.36778 -0.36322 -0.35997 -0.35394 -0.35014 -0.34431 -0.33607 -0.32897 -0.32602 -0.31621 -0.31065 -0.28953 -0.28465 -0.28431 -0.28187 -0.27902 -0.27444 -0.26384 -0.26116 -0.25262 -0.24999 -0.22494 -0.21997 -0.21748 -0.19816</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.11247 -0.10995 -0.08070 -0.07776 -0.03892 -0.03086 -0.02474 -0.02187 0.01696 0.03203 0.05214 0.06426 0.07403 0.07708 0.08272 0.08765 0.09244 0.09784 0.10465 0.10921 0.11217 0.11413 0.11893 0.12332 0.12665 0.12877 0.13172 0.13967 0.14215 0.14289 0.14534 0.15491 0.15643 0.15950 0.16295 0.16493 0.17024 0.17418 0.17928 0.18216 0.18830 0.18915 0.20167 0.20490 0.20789 0.21551 0.21846 0.22489 0.23126 0.23594 0.23818 0.24150 0.25029 0.25104 0.25520 0.26221 0.26541 0.26921 0.27144 0.27722 0.27874 0.28464 0.29045 0.29934 0.30396 0.30430 0.30801 0.31323 0.31439 0.31733 0.32622 0.32705 0.32717 0.33242 0.33521 0.34259 0.34860 0.35593 0.36061 0.36501 0.36733 0.37215 0.37367 0.37563 0.37842 0.37927 0.38125 0.38544 0.38901 0.39234 0.39321 0.40076 0.40577 0.40885 0.41122 0.41304 0.41566 0.42098 0.43059 0.43350 0.43750 0.45317 0.45443 0.46105 0.47138 0.47435 0.48204 0.49788 0.50259 0.50524 0.51828 0.53094 0.53417 0.53997 0.54385 0.55826 0.57450 0.58175 0.58605 0.60355 0.60640 0.61118 0.61250 0.61544 0.62037 0.62310 0.62724 0.64606 0.64842 0.65406 0.67231 0.69574 0.70756 0.71687 0.72532 0.73193 0.74290 0.75417 0.76357 0.80598 0.80999 0.81518 0.81957 0.84378 0.85389 0.85918 0.86518 0.87626 0.88457 0.89663 0.90218 0.91385 0.91677 0.91849 0.92829 0.93896 0.94869 0.95655 0.97523 0.98297 0.99537 1.00323 1.00893 1.01523 1.02031 1.04038 1.04682 1.08163 1.08710 1.09456 1.10608 1.12072 1.12901 1.13740 1.15402 1.17021 1.18024 1.19044 1.20496 1.23468 1.26430 1.27261 1.28121 1.29255 1.29816 1.31000 1.33562 1.34488 1.36854 1.38801 1.45913 1.46281 1.47554 1.65161 1.68346 1.76260 1.78417 1.80413 22.27766 22.27875 22.29746 22.44343 22.44657 22.46076 22.52968 22.53681 22.54410 22.55809 22.56760 22.57335 22.57707 22.61217 22.63485 22.63619 22.64077 22.65307 22.68992 22.69739 22.70179 22.78018 31.49408 31.49677 41.49306 41.50689 41.53733 41.54683 41.55772</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.270359 -0.285449 -0.293926 -0.243317 -0.237526 -0.000423 0.000342 -0.049882 -0.326658 -0.312731 0.251625 0.292516 -0.352410 0.217224 -0.383810 -0.783307 -0.245173 0.210654 -0.244799 0.231499 0.206107 -0.264518 -0.410801 -0.266760 -0.409080 -0.178540 -0.178316 -0.316154 -0.315148 0.263822 0.211415 0.234781 0.248622 0.280019 0.247654 0.233540 0.215243 0.238477 0.238598 0.225721 0.227308 0.278171 0.282228 0.276130 0.282818 0.237517 0.238024 0.249114 0.249916</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.270359 -0.285449 -0.293926 -0.243317 -0.237526 -0.000423 0.000342 0.213940 0.119538 0.215910 0.251625 0.292516 -0.104756 0.217224 -0.150270 -0.090988 -0.019451 0.210654 -0.017491 0.231499 0.206107 0.013652 -0.128573 0.009369 -0.126262 0.058977 0.059708 -0.067040 -0.065232</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">-5.13812036e-01 -9.90882428e-01 1.91432684e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78074751e+02 -2.67965884e+01 2.59135801e+02 1.32929076e-01 -2.08773985e+01 2.53560965e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.1954 -0.0007 -0.0005 -0.0003 0.6750 3.4035 10.7413 13.3312 16.1625</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">9.7082 13.2465 16.1304 18.4971 21.8791 24.0623 48.8772 55.0375 63.1694 84.0603 95.1780 111.8253 126.4765 138.4020 149.7724 175.9187 179.8308 188.1908 204.6915 251.5699 256.5477 268.5342 279.1798 308.4095 345.2703 371.8286 372.7469 386.0053 415.8178 430.3121 431.7187 443.0300 464.0502 475.4684 491.7449 521.8801 541.8274 593.2112 608.7880 610.5648 626.8582 685.4237 690.9158 696.5937 700.2453 716.9064 718.2482 719.5496 752.9608 756.1805 795.8472 808.2611 826.1761 830.2075 830.7532 835.8494 847.0654 874.8734 926.0736 931.6386 943.4194 944.0123 968.4952 969.1232 973.3623 985.0526 991.3153 993.8360 1000.7842 1002.2012 1002.6649 1020.1023 1022.5784 1028.6959 1046.6171 1049.9693 1051.8109 1062.2935 1077.2501 1117.2781 1118.3003 1120.9924 1140.0131 1173.3053 1190.3912 1200.3371 1200.7266 1210.5963 1226.8490 1233.8452 1236.9180 1248.5643 1288.9073 1297.5363 1311.8360 1312.4141 1326.7045 1326.8750 1346.1227 1361.2812 1377.8024 1396.3288 1401.8122 1411.3408 1412.1358 1429.4942 1453.7434 1454.1408 1457.9575 1459.5175 1466.6167 1477.1628 1490.2731 1550.2989 1550.5266 1582.7853 1583.0279 1597.7118 1608.7776 1623.1291 1629.0470 2968.3124 2982.8122 3019.5693 3034.3294 3048.4335 3060.1037 3091.3290 3092.2255 3124.7135 3135.1838 3136.8212 3137.8423 3151.7504 3152.2256 3154.6218 3161.4979 3162.3657 3168.3979 3182.0357 3184.2746</array>
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                        inline="InChI=1S/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,17,27,26,15,24,22,13,29,28,25,23,9,10,12,21,18,8,11,20,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:49OOOO1O1N2N2CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s1;s11;s11;s2s4;s12;s12;s13;s14;s15s17;s3s5;s20;s18;s6s18;s21;s7s21;s22;s24;s6s26;s7s27;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s19;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
