<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171438</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.8636"
                        y3="1.4310"
                        z3="-1.0009"/>
                  <atom elementType="O" id="a2" x3="0.6985" y3="1.1534" z3="1.4991"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.6256"
                        y3="0.4412"
                        z3="1.2103"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.0252"
                        y3="2.3624"
                        z3="-0.8258"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.8430"
                        y3="3.6569"
                        z3="-0.2941"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.9338"
                        y3="-1.0074"
                        z3="-1.6609"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.1733"
                        y3="0.6266"
                        z3="-1.4132"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.5170"
                        y3="-2.8918"
                        z3="0.2471"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.8703"
                        y3="-2.1071"
                        z3="1.6645"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.3093"
                        y3="0.1557"
                        z3="0.0613"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.3573"
                        y3="-1.7781"
                        z3="-1.0472"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.5684"
                        y3="0.1802"
                        z3="0.9540"/>
                  <atom elementType="N"
                        id="a13"
                        x3="5.8107"
                        y3="-1.8083"
                        z3="0.2770"/>
                  <atom elementType="N"
                        id="a14"
                        x3="4.8507"
                        y3="-3.5175"
                        z3="-1.0956"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2253"
                        y3="2.4468"
                        z3="-0.2209"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.2930"
                        y3="2.1714"
                        z3="1.2771"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.2234"
                        y3="1.1917"
                        z3="-0.6282"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2773"
                        y3="0.6952"
                        z3="0.8217"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.6536"
                        y3="1.7099"
                        z3="1.7783"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.2675"
                        y3="2.3680"
                        z3="-0.4900"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.8096"
                        y3="0.1144"
                        z3="-1.5586"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.7878"
                        y3="1.4153"
                        z3="0.5927"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.1915"
                        y3="-0.3559"
                        z3="-1.0725"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.2747"
                        y3="-0.5711"
                        z3="0.4477"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.7865"
                        y3="-1.9262"
                        z3="0.8739"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.5615"
                        y3="-0.3571"
                        z3="0.2490"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.6237"
                        y3="-0.7339"
                        z3="-0.7230"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.2424"
                        y3="3.6409"
                        z3="-0.5332"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.5709"
                        y3="-1.5556"
                        z3="-0.4465"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.7516"
                        y3="-2.2909"
                        z3="-0.4166"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.1548"
                        y3="-4.2397"
                        z3="0.5637"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.6556"
                        y3="-0.6203"
                        z3="0.9099"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.6539"
                        y3="3.4220"
                        z3="-0.4767"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.0259"
                        y3="3.0526"
                        z3="1.8481"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.6723"
                        y3="-0.2126"
                        z3="0.9210"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.5743"
                        y3="1.2664"
                        z3="2.7781"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.3232"
                        y3="2.5740"
                        z3="1.8735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.4815"
                        y3="2.0354"
                        z3="-1.5130"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.8960"
                        y3="0.5174"
                        z3="-2.5750"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.5749"
                        y3="1.8483"
                        z3="1.2143"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.4742"
                        y3="-1.2708"
                        z3="-1.6054"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.3261"
                        y3="-0.5233"
                        z3="0.7599"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.2202"
                        y3="2.4508"
                        z3="-1.7735"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.8746"
                        y3="-1.4416"
                        z3="-0.7953"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.1566"
                        y3="0.7354"
                        z3="-2.3793"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.6000"
                        y3="-0.5840"
                        z3="-1.0237"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.5669"
                        y3="4.6777"
                        z3="-0.6651"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.4921"
                        y3="3.0932"
                        z3="-1.4477"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.7981"
                        y3="3.2385"
                        z3="0.3167"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.8104"
                        y3="-4.9091"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.2942"
                        y3="-4.4283"
                        z3="1.6325"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.1189"
                        y3="-4.4321"
                        z3="0.2687"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.5233"
                        y3="-0.2644"
                        z3="1.4549"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.0622"
                        y3="-3.8792"
                        z3="-1.6148"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.7198"
                        y3="-4.0328"
                        z3="-1.0598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 N 5 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.22069999999974</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/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,19,32,27,16,18,29,23,15,24,20,21,30,26,22,25,17,14,13,12,11,10,7,6,9,4,5,8,2,3,1/CRV:4.3,5.3,8.3,14.3,15.3,17.3,20.2,21.2,22.2,26.1/rA:55OOOOOOOOO1NN2N2N2NCCCCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s1s4;s3s17;s16s18;s5s15;s6s17;s2s10s20;s7s21;s3s23;s8s9s24;s10s12;s10s11;s5;s11s26;s13s14s29;s8;s12s13;s15;s16;s18;s19;s19;s20;s21;s22;s23;s24;s4;s6;s7;s27;s28;s28;s28;s31;s31;s31;s32;s14;s14;/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-3760.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=000171438.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000171438</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">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 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 27 28 28 28 29 31 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 17 16 22 18 24 17 43 20 28 21 44 23 45 25 31 25 22 26 27 27 29 26 32 30 32 30 54 55 16 20 33 19 34 18 21 19 35 36 37 22 38 23 39 40 24 41 25 42 29 46 47 48 49 30 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.431 1.4301 1.4383 1.4411 1.426 1.424 1.4326 0.9716 1.4251 1.4198 1.4269 0.9702 1.4301 0.9724 1.3634 1.4312 1.2236 1.4632 1.3661 1.3699 1.3167 1.3723 1.3415 1.3508 1.3549 1.355 1.4055 1.011 1.011 1.5246 1.5189 1.0955 1.5216 1.0974 1.5335 1.5394 1.5276 1.0954 1.0966 1.0973 1.5332 1.0968 1.5385 1.0968 1.0924 1.5376 1.0959 1.5021 1.0978 1.3857 1.0774 1.0944 1.0948 1.0923 1.3913 1.0932 1.0942 1.0941 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">15 16 18 17 20 21 23 25 22 22 26 27 26 30 30 30 54 1 1 1 16 16 20 2 2 2 15 15 19 1 1 1 4 4 18 3 3 3 17 17 19 16 16 16 18 18 36 5 5 5 15 15 22 6 6 6 17 17 23 2 2 2 10 10 20 7 7 7 21 21 24 3 3 3 23 23 25 8 8 9 10 10 12 10 10 11 5 5 5 47 47 48 11 11 26 13 13 14 8 8 8 50 50 51 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 3 4 5 6 7 8 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 22 24 43 28 44 45 31 26 27 27 29 32 32 54 55 55 16 20 33 20 33 33 15 19 34 19 34 34 4 18 21 18 21 21 17 19 35 19 35 35 18 36 37 36 37 37 15 22 38 22 38 38 17 23 39 23 39 39 10 20 40 20 40 40 21 24 41 24 41 41 23 25 42 25 42 42 9 24 24 12 29 29 11 46 46 47 48 49 48 49 49 26 30 30 14 29 29 50 51 52 51 52 52 13 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">113.6318 107.1795 114.3113 108.7363 111.3892 108.9861 107.5643 115.4497 126.8659 126.0573 107.0768 104.8545 110.4624 117.5125 120.3535 119.2301 120.4164 112.8013 107.7579 109.276 102.0254 111.8914 112.9123 104.4122 110.5421 106.7209 114.716 110.6888 109.3902 111.0675 109.5116 108.7633 112.0433 105.9845 109.3581 110.3993 109.4935 110.4804 111.263 109.5485 105.5571 111.1163 110.9956 109.5955 109.3781 109.1624 106.4692 109.0032 109.1409 108.8865 103.9252 111.8848 113.83 111.0874 109.4892 105.7113 111.4065 109.4476 109.5332 109.9613 107.4925 104.9969 113.5415 106.9218 113.5807 109.3502 107.1296 106.2961 113.813 109.4669 110.4854 113.9115 109.9518 104.6738 112.9047 109.0802 105.6561 126.4073 109.5322 124.0604 127.5803 105.184 127.2357 112.1564 123.0222 124.8196 107.5708 111.784 111.9978 107.7969 106.9748 110.4636 110.7283 132.3946 116.8771 120.2025 119.0871 120.7103 108.117 110.2529 110.2172 108.7397 108.7359 110.7113 128.8252 115.6569 115.5179</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="163">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">17 17 17 15 15 15 22 22 22 16 16 16 24 24 24 18 18 18 43 43 43 28 28 28 20 20 20 44 44 44 45 45 45 31 31 25 25 25 26 26 26 27 27 27 22 22 27 27 22 22 26 26 29 29 27 27 32 32 26 26 32 32 30 30 54 54 55 55 1 1 1 20 20 20 33 33 33 1 1 1 16 16 16 33 33 33 2 2 2 15 15 15 34 34 34 1 1 1 4 4 4 21 21 21 1 1 1 4 4 4 18 18 18 3 3 3 17 17 17 35 35 35 5 5 5 15 15 15 38 38 38 6 6 6 17 17 17 39 39 39 7 7 7 21 21 21 41 41 41 3 3 23 23 42 42 10 10 12 12 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">15 15 15 17 17 17 16 16 16 22 22 22 18 18 18 24 24 24 17 17 17 20 20 20 28 28 28 21 21 21 23 23 23 25 25 31 31 31 22 22 22 22 22 22 26 26 26 26 27 27 27 27 27 27 29 29 26 26 32 32 30 30 32 32 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="163">16 20 33 4 18 21 15 19 34 10 20 40 17 19 35 23 25 42 1 18 21 15 22 38 47 48 49 17 23 39 21 24 41 9 24 50 51 52 2 20 40 2 20 40 12 29 12 29 11 46 11 46 10 46 26 30 10 29 13 53 14 29 12 53 13 29 13 29 2 19 34 2 19 34 2 19 34 5 22 38 5 22 38 5 22 38 18 36 37 18 36 37 18 36 37 3 19 35 3 19 35 3 19 35 6 23 39 6 23 39 6 23 39 16 36 37 16 36 37 16 36 37 2 10 40 2 10 40 2 10 40 7 24 41 7 24 41 7 24 41 3 25 42 3 25 42 3 25 42 8 9 8 9 8 9 11 30 11 30 13 14 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="163">55.0463 166.8819 -70.0881 62.1523 -62.1247 178.4176 35.008 158.8786 -82.2551 -141.0242 -16.9676 104.2744 61.7982 -175.3763 -59.5325 -52.0456 75.825 -171.1065 77.3148 -159.8568 -40.6487 179.9992 67.1098 -57.6922 163.2325 45.0808 -79.4959 65.4681 -57.9968 -175.901 58.9815 -177.2371 -59.096 -0.0013 179.9714 -179.9984 61.2492 -61.2712 -116.3203 123.2113 -2.8503 63.6589 -56.8096 177.1288 0.0296 -179.9742 -179.9528 0.0434 179.9772 -0.4805 -0.0402 179.5021 0.0183 -179.5143 0.0104 179.9784 179.992 -0.0034 0.0119 179.9974 179.9308 -0.0124 -0.0043 -179.9898 -179.9243 0.018 -0.016 179.9262 76.5772 -44.5621 -168.9296 -38.7523 -159.8916 75.7408 -159.7222 79.1385 -45.229 152.3735 -91.3515 31.8908 -88.6615 27.6135 150.8558 31.5972 147.8722 -88.8855 -75.5186 46.4321 163.7516 42.197 164.1477 -78.5328 167.2483 -70.801 46.5185 -179.5848 58.6291 -57.7025 56.7098 -65.0762 178.5922 -60.4938 177.7201 61.3885 48.4057 170.7661 -67.95 167.8926 -69.747 51.5368 -71.1476 51.2128 172.4966 -171.193 65.9198 -50.2082 -48.8819 -171.7691 72.1029 69.8712 -53.0159 -169.1439 108.4134 -129.7339 -7.2825 -7.7651 114.0877 -123.4609 -129.7252 -7.8724 114.579 -159.6364 80.6147 -43.5603 77.0871 -42.6619 -166.8369 -44.1469 -163.8958 71.9292 -78.9629 154.699 37.5609 42.0348 -84.3033 158.5586 165.6588 39.3207 -77.8174 173.3018 -6.7248 -58.2728 121.7006 60.8681 -119.1585 -0.0342 179.9923 179.962 -0.0115 -179.9472 0.1099 0.0193 -179.9236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="163">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 28441 NPrTT= 146811 LenC2= 23068 LenP2D= 69653.</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= 366 RedAO= T EigKep= 1.02D-03 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 330</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="329">2.80031 2.72569 2.82160 2.79350 2.81558 2.79297 2.76156 1.89180 2.76004 2.77802 2.74507 1.90389 2.80553 1.87273 2.59028 2.81808 2.38855 2.75735 2.64985 2.67001 2.54596 2.66307 2.57873 2.58475 2.60182 2.58685 2.58864 1.92320 1.92286 2.91360 2.90278 2.08117 2.89677 2.09434 2.92837 2.93845 2.88619 2.09114 2.08459 2.08695 2.96752 2.09344 2.95543 2.08967 2.09092 2.93465 2.09572 2.89589 2.08059 2.67973 2.06172 2.07974 2.09654 2.09516 2.69283 2.07420 2.08237 2.08261 2.06767 1.97798 1.88115 1.99119 1.88877 1.97206 1.92893 1.90692 2.03188 2.15414 2.26788 1.86105 1.82415 1.94761 2.06546 2.08860 2.07847 2.11611 1.94666 1.83200 1.92638 1.79479 1.98364 1.97146 1.80799 1.89819 1.90555 2.01402 1.89729 1.93480 1.87404 1.92612 1.87746 1.93074 1.93423 1.92007 1.89629 1.87081 1.92888 1.93708 1.90603 1.92449 1.91717 1.91627 1.90154 1.92994 1.90327 1.89523 1.86227 1.93570 1.94593 1.81602 1.94810 1.94996 1.97651 1.95080 1.84275 1.90101 1.87962 1.91040 1.91762 1.85994 1.90515 2.00814 1.84702 1.92498 1.93148 1.80586 1.92242 1.99991 1.88699 1.91618 1.98068 1.89012 1.82085 1.97634 1.88563 1.90265 2.14742 1.94791 2.18672 2.23560 1.83728 2.21001 1.96317 2.13742 2.18249 1.84524 1.93202 1.95662 1.91389 1.91160 1.90359 1.93912 2.31345 2.03055 2.07534 2.07641 2.13143 1.82402 1.91274 1.91835 1.94575 1.94853 1.91263 2.23625 2.02831 2.01863 0.92360 2.85481 -1.29905 1.05189 -1.05381 3.13454 0.56990 2.72074 -1.44921 -2.41140 -0.22510 1.85366 1.04404 3.13852 -1.04694 -0.86635 1.34384 -2.91451 2.87438 -1.30603 0.82848 -2.96713 1.34904 -0.83593 3.12045 1.04904 -1.08082 1.46319 -0.69185 -2.76760 1.12256 -3.01035 -0.96304 0.04117 -3.05157 -3.11598 1.08012 -1.02282 -2.05706 2.12749 -0.00246 1.06565 -1.03298 3.12024 -0.04307 3.12295 3.11363 -0.00353 -3.11978 0.03729 0.00536 -3.12075 -0.00469 3.12095 0.00232 -3.12512 -3.12656 -0.01434 0.00611 -3.13794 3.13345 -0.00449 0.00282 -3.13633 -3.13822 -0.00040 -0.00017 3.13765 1.26906 -0.80352 -2.98916 -0.68575 -2.75833 1.33921 -2.82283 1.38778 -0.79787 2.73886 -1.49650 0.60902 -1.50610 0.54173 2.64725 0.63915 2.68698 -1.49068 -1.21136 0.91454 2.98802 0.81051 2.93641 -1.27330 2.97664 -1.18064 0.89284 3.10205 1.04928 -1.07598 1.03063 -1.02214 3.13579 -1.11215 3.11827 0.99301 0.91224 3.09440 -1.11850 2.95604 -1.14499 0.92530 -1.18643 0.99572 3.06601 -2.97643 1.18903 -0.89369 -0.90820 -3.02592 1.17455 1.20623 -0.91149 -2.99421 1.78814 -2.36499 -0.27766 -0.20808 1.92199 -2.27387 -2.31235 -0.18229 1.90504 -2.87089 1.37885 -0.76409 1.21518 -0.81827 -2.96120 -0.83570 -2.86915 1.27110 -1.35138 2.76779 0.65866 0.75304 -1.41098 2.76308 2.88013 0.71612 -1.39301 1.62908 -1.46233 -2.44140 0.75038 -0.34192 2.84986 0.00084 3.13080 -3.11679 0.01316 3.12428 -0.01354 -0.00258 -3.14040</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000220 0.000028 0.009589 0.001607</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">-1.165868e-06</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="59">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 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 27 28 28 28 29 31 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 17 16 22 18 24 17 43 20 28 21 44 23 45 25 31 25 22 26 27 27 29 26 32 30 32 30 54 55 16 20 33 19 34 18 21 19 35 36 37 22 38 23 39 40 24 41 25 42 29 46 47 48 49 30 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4818 1.4424 1.4931 1.4781 1.4899 1.4782 1.4612 1.0013 1.4605 1.4699 1.4523 1.0075 1.4852 0.9911 1.3706 1.491 1.264 1.4592 1.4022 1.4129 1.3473 1.4092 1.3646 1.3678 1.3768 1.3689 1.3699 1.0177 1.0175 1.5419 1.536 1.1013 1.5328 1.1083 1.5496 1.5551 1.5273 1.1066 1.1031 1.1044 1.5703 1.1078 1.5639 1.1058 1.1065 1.5528 1.1089 1.5325 1.101 1.4181 1.091 1.1005 1.1095 1.1087 1.425 1.0976 1.102 1.1021 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">15 16 18 17 20 21 23 25 22 22 26 27 26 30 30 30 54 1 1 1 16 16 20 2 2 2 15 15 19 1 1 1 4 4 18 3 3 3 17 17 19 16 16 16 18 18 36 5 5 5 15 15 22 6 6 6 17 17 23 2 2 2 10 10 20 7 7 7 21 21 24 3 3 3 23 23 25 8 8 9 10 10 12 10 10 11 5 5 5 47 47 48 11 11 26 13 13 14 8 8 8 50 50 51 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 3 4 5 6 7 8 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 22 24 43 28 44 45 31 26 27 27 29 32 32 54 55 55 16 20 33 20 33 33 15 19 34 19 34 34 4 18 21 18 21 21 17 19 35 19 35 35 18 36 37 36 37 37 15 22 38 22 38 38 17 23 39 23 39 39 10 20 40 20 40 40 21 24 41 24 41 41 23 25 42 25 42 42 9 24 24 12 29 29 11 46 46 47 48 49 48 49 49 26 30 30 14 29 29 50 51 52 51 52 52 13 53 53</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="162">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">17 17 17 15 15 15 22 22 22 16 16 16 24 24 24 18 18 18 43 43 43 28 28 28 20 20 20 44 44 44 45 45 45 31 31 25 25 25 26 26 26 27 27 27 22 22 27 27 22 22 26 26 29 29 27 27 32 32 26 26 32 32 30 30 54 54 55 55 1 1 1 20 20 20 33 33 33 1 1 1 16 16 16 33 33 33 2 2 2 15 15 15 34 34 34 1 1 1 4 4 4 21 21 21 1 1 1 4 4 4 18 18 18 3 3 3 17 17 17 35 35 35 5 5 5 15 15 15 38 38 38 6 6 6 17 17 17 39 39 39 7 7 7 21 21 21 41 41 41 3 3 23 23 42 42 10 10 12 12 11 11 26</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">15 15 15 17 17 17 16 16 16 22 22 22 18 18 18 24 24 24 17 17 17 20 20 20 28 28 28 21 21 21 23 23 23 25 25 31 31 31 22 22 22 22 22 22 26 26 26 26 27 27 27 27 27 27 29 29 26 26 32 32 30 30 32 32 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 30 30 30</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </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>
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                                 id="a1"
                                 x3="-0.8636"
                                 y3="1.4310"
                                 z3="-1.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.6985" y3="1.1534" z3="1.4991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.6256"
                                 y3="0.4412"
                                 z3="1.2103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.0252"
                                 y3="2.3624"
                                 z3="-0.8258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.8430"
                                 y3="3.6569"
                                 z3="-0.2941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.9338"
                                 y3="-1.0074"
                                 z3="-1.6609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.1733"
                                 y3="0.6266"
                                 z3="-1.4132">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.5170"
                                 y3="-2.8918"
                                 z3="0.2471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.8703"
                                 y3="-2.1071"
                                 z3="1.6645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.3093"
                                 y3="0.1557"
                                 z3="0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.3573"
                                 y3="-1.7781"
                                 z3="-1.0472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.5684"
                                 y3="0.1802"
                                 z3="0.9540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="5.8107"
                                 y3="-1.8083"
                                 z3="0.2770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="4.8507"
                                 y3="-3.5175"
                                 z3="-1.0956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.2253"
                                 y3="2.4468"
                                 z3="-0.2209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.2930"
                                 y3="2.1714"
                                 z3="1.2771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.2234"
                                 y3="1.1917"
                                 z3="-0.6282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2773"
                                 y3="0.6952"
                                 z3="0.8217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.6536"
                                 y3="1.7099"
                                 z3="1.7783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.2675"
                                 y3="2.3680"
                                 z3="-0.4900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.8096"
                                 y3="0.1144"
                                 z3="-1.5586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.7878"
                                 y3="1.4153"
                                 z3="0.5927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.1915"
                                 y3="-0.3559"
                                 z3="-1.0725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.2747"
                                 y3="-0.5711"
                                 z3="0.4477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.7865"
                                 y3="-1.9262"
                                 z3="0.8739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.5615"
                                 y3="-0.3571"
                                 z3="0.2490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.6237"
                                 y3="-0.7339"
                                 z3="-0.7230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.2424"
                                 y3="3.6409"
                                 z3="-0.5332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.5709"
                                 y3="-1.5556"
                                 z3="-0.4465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.7516"
                                 y3="-2.2909"
                                 z3="-0.4166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.1548"
                                 y3="-4.2397"
                                 z3="0.5637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.6556"
                                 y3="-0.6203"
                                 z3="0.9099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.6539"
                                 y3="3.4220"
                                 z3="-0.4767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.0259"
                                 y3="3.0526"
                                 z3="1.8481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.6723"
                                 y3="-0.2126"
                                 z3="0.9210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.5743"
                                 y3="1.2664"
                                 z3="2.7781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.3232"
                                 y3="2.5740"
                                 z3="1.8735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.4815"
                                 y3="2.0354"
                                 z3="-1.5130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.8960"
                                 y3="0.5174"
                                 z3="-2.5750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.5749"
                                 y3="1.8483"
                                 z3="1.2143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.4742"
                                 y3="-1.2708"
                                 z3="-1.6054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.3261"
                                 y3="-0.5233"
                                 z3="0.7599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.2202"
                                 y3="2.4508"
                                 z3="-1.7735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.8746"
                                 y3="-1.4416"
                                 z3="-0.7953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.1566"
                                 y3="0.7354"
                                 z3="-2.3793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.6000"
                                 y3="-0.5840"
                                 z3="-1.0237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.5669"
                                 y3="4.6777"
                                 z3="-0.6651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.4921"
                                 y3="3.0932"
                                 z3="-1.4477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.7981"
                                 y3="3.2385"
                                 z3="0.3167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.8104"
                                 y3="-4.9091"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.2942"
                                 y3="-4.4283"
                                 z3="1.6325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.1189"
                                 y3="-4.4321"
                                 z3="0.2687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.5233"
                                 y3="-0.2644"
                                 z3="1.4549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.0622"
                                 y3="-3.8792"
                                 z3="-1.6148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.7198"
                                 y3="-4.0328"
                                 z3="-1.0598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a55" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 5 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.22069999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,19,32,27,16,18,29,23,15,24,20,21,30,26,22,25,17,14,13,12,11,10,7,6,9,4,5,8,2,3,1/CRV:4.3,5.3,8.3,14.3,15.3,17.3,20.2,21.2,22.2,26.1/rA:55OOOOOOOOO1NN2N2N2NCCCCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s1s4;s3s17;s16s18;s5s15;s6s17;s2s10s20;s7s21;s3s23;s8s9s24;s10s12;s10s11;s5;s11s26;s13s14s29;s8;s12s13;s15;s16;s18;s19;s19;s20;s21;s22;s23;s24;s4;s6;s7;s27;s28;s28;s28;s31;s31;s31;s32;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2186247 0.0898483 0.0721807</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.78203 -18.78036 -18.78026 -18.77678 -14.06102 -14.01414 -13.99817 -13.99319 -13.99118 -10.04924 -10.02106 -9.99864 -9.98697 -9.98375 -9.98279 -9.98089 -9.97048 -9.96608 -9.96550 -9.96503 -9.96355 -9.96131 -9.95563 -9.95384 -9.93896 -9.92533 -9.90514 -1.05923 -1.02231 -1.00017 -0.98902 -0.97936 -0.97575 -0.97242 -0.96697 -0.96584 -0.94482 -0.91019 -0.85970 -0.82855 -0.79513 -0.76112 -0.74823 -0.73426 -0.71634 -0.70661 -0.69078 -0.65595 -0.63876 -0.61792 -0.61296 -0.61094 -0.59594 -0.58082 -0.56913 -0.54451 -0.53754 -0.53376 -0.52347 -0.51256 -0.50987 -0.50553 -0.49552 -0.48325 -0.47953 -0.47445 -0.46365 -0.45952 -0.45349 -0.44981 -0.44313 -0.43991 -0.43596 -0.42993 -0.42719 -0.41715 -0.41067 -0.40846 -0.40492 -0.40001 -0.39528 -0.38794 -0.38161 -0.37897 -0.37268 -0.36522 -0.35687 -0.34893 -0.34449 -0.33888 -0.33322 -0.32973 -0.32511 -0.31967 -0.31521 -0.31140 -0.29912 -0.28721 -0.28495 -0.27507 -0.26589 -0.25957 -0.25718 -0.25603 -0.25309 -0.24628 -0.24209 -0.22933 -0.22643 -0.22403 -0.22174 -0.21621 -0.19988 -0.19559</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.06842 -0.05512 -0.02926 -0.00444 0.00132 0.01171 0.02714 0.03417 0.04277 0.05990 0.06178 0.07160 0.07547 0.08359 0.08816 0.09175 0.09321 0.09982 0.11186 0.11692 0.12077 0.12187 0.12499 0.12762 0.13680 0.13970 0.14079 0.14634 0.14805 0.14990 0.15432 0.15639 0.15823 0.16302 0.16747 0.16827 0.17385 0.17605 0.18226 0.18755 0.18927 0.19300 0.19396 0.19721 0.20362 0.20908 0.21310 0.21534 0.21741 0.22072 0.23055 0.23297 0.23982 0.24148 0.24226 0.24930 0.25197 0.25616 0.25996 0.26474 0.26862 0.27719 0.28453 0.28737 0.29286 0.29784 0.30227 0.30697 0.31437 0.32268 0.32774 0.33414 0.33860 0.34096 0.34479 0.35008 0.35356 0.35519 0.35975 0.36545 0.36826 0.37073 0.37108 0.38387 0.38916 0.39366 0.39997 0.40217 0.40862 0.41626 0.42864 0.42967 0.42988 0.43702 0.44554 0.44668 0.45088 0.45647 0.46118 0.46594 0.47174 0.48255 0.48325 0.49398 0.51057 0.51579 0.51967 0.52185 0.52542 0.53580 0.54395 0.54690 0.55117 0.56644 0.57638 0.58753 0.59611 0.59744 0.60511 0.62085 0.62802 0.63056 0.64186 0.64493 0.64757 0.65516 0.66253 0.68189 0.69412 0.70330 0.71613 0.72047 0.72976 0.73905 0.74641 0.75521 0.76254 0.76971 0.79520 0.81138 0.82187 0.83299 0.83494 0.84084 0.84574 0.85079 0.85883 0.87075 0.87935 0.88477 0.89032 0.90069 0.90266 0.91438 0.91672 0.93141 0.93953 0.94548 0.95020 0.96501 0.97995 0.98537 0.99450 1.00555 1.01128 1.01740 1.03467 1.03644 1.04332 1.04831 1.05859 1.06098 1.06550 1.07998 1.08221 1.09895 1.10419 1.10892 1.11388 1.12947 1.13566 1.15532 1.16028 1.17439 1.18078 1.19453 1.20063 1.21389 1.22166 1.23899 1.25837 1.27292 1.28445 1.29983 1.32269 1.32959 1.35428 1.38082 1.41580 1.44779 1.46304 1.46993 1.48178 1.52398 1.53967 1.57199 1.68251 1.71150 1.73713 1.75486 1.81537 1.84167 1.89849 1.91731 1.95212 22.35908 22.37348 22.42466 22.47525 22.48331 22.49779 22.52300 22.53535 22.55613 22.57748 22.58053 22.60662 22.61000 22.62550 22.64657 22.66815 22.67624 22.74671 31.45627 31.49644 31.53527 31.55312 31.57960 41.48044 41.50794 41.51346 41.54178 41.56463 41.57212 41.60155 41.60430 41.62862</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4425</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.5807 -163.3428 -184.0225</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.1962 4.0051 -1.8682</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2654 14.9725 -5.7071 16.1962 4.0051 -1.8682</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.6319 -132.5788 -20.6707 4.2533 -70.8984 -81.3220 -37.1246 27.3862 -18.3396 42.8158</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13618.5724 -4165.7454 -1281.3635 344.8871 -1.0894 36.5151 70.5663 119.1349 -41.1607 -2377.5701 -2157.1283 -951.3304 -6.4584 -172.1436 -115.9829</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.748335"
                                 y3="1.528278"
                                 z3="-1.065697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.589336"
                                 y3="1.026096"
                                 z3="1.52543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.680884"
                                 y3="0.269272"
                                 z3="0.894605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.921116"
                                 y3="2.384185"
                                 z3="-0.918969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.844636"
                                 y3="3.764701"
                                 z3="0.131162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.631166"
                                 y3="-1.012142"
                                 z3="-1.93897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.973231"
                                 y3="0.741849"
                                 z3="-1.820507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.687497"
                                 y3="-2.722927"
                                 z3="1.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.702103"
                                 y3="-2.625255"
                                 z3="-0.014119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.224746"
                                 y3="0.109078"
                                 z3="0.020276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.316471"
                                 y3="-1.801745"
                                 z3="-1.247649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.514259"
                                 y3="0.059511"
                                 z3="0.992248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="5.796326"
                                 y3="-1.897723"
                                 z3="0.229295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="4.913663"
                                 y3="-3.510002"
                                 z3="-1.259682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.210651"
                                 y3="2.544424"
                                 z3="-0.130848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.40762"
                                 y3="2.121763"
                                 z3="1.338815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.118606"
                                 y3="1.169566"
                                 z3="-0.793329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.246575"
                                 y3="0.575393"
                                 z3="0.632088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.800587"
                                 y3="1.58541"
                                 z3="1.687405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.313991"
                                 y3="2.47556"
                                 z3="-0.304382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.54589"
                                 y3="0.112449"
                                 z3="-1.850828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.757531"
                                 y3="1.328337"
                                 z3="0.671754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.007137"
                                 y3="-0.351287"
                                 z3="-1.541904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.274126"
                                 y3="-0.698577"
                                 z3="-0.052167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.798894"
                                 y3="-2.103048"
                                 z3="0.335333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.499971"
                                 y3="-0.436453"
                                 z3="0.225861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.556694"
                                 y3="-0.751967"
                                 z3="-0.878944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.267719"
                                 y3="3.938837"
                                 z3="-0.192829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.534637"
                                 y3="-1.613152"
                                 z3="-0.564803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.75042"
                                 y3="-2.35599"
                                 z3="-0.539852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.274808"
                                 y3="-4.049868"
                                 z3="1.715279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.623748"
                                 y3="-0.738432"
                                 z3="0.936473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.62513"
                                 y3="3.537713"
                                 z3="-0.364218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.138127"
                                 y3="2.974655"
                                 z3="1.993185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.635248"
                                 y3="-0.344528"
                                 z3="0.699191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.781748"
                                 y3="1.119147"
                                 z3="2.686961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.515107"
                                 y3="2.427302"
                                 z3="1.705068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.595824"
                                 y3="2.253978"
                                 z3="-1.35257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.515715"
                                 y3="0.598924"
                                 z3="-2.84345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.594839"
                                 y3="1.669438"
                                 z3="1.309581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.23233"
                                 y3="-1.230896"
                                 z3="-2.178531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.35803"
                                 y3="-0.624492"
                                 z3="0.126365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.883792"
                                 y3="2.117677"
                                 z3="-0.98794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.848861"
                                 y3="-1.699684"
                                 z3="-1.235373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.961822"
                                 y3="0.948809"
                                 z3="-2.78969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.542917"
                                 y3="-0.55763"
                                 z3="-1.232237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.533099"
                                 y3="4.946524"
                                 z3="0.161213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.431632"
                                 y3="3.872952"
                                 z3="-1.288161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.90609"
                                 y3="3.187656"
                                 z3="0.314573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.125343"
                                 y3="-4.373604"
                                 z3="2.328897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.361284"
                                 y3="-3.934631"
                                 z3="2.320689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.082397"
                                 y3="-4.749732"
                                 z3="0.885978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.484007"
                                 y3="-0.412185"
                                 z3="1.528682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.148948"
                                 y3="-3.857718"
                                 z3="-1.834162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.802854"
                                 y3="-4.002216"
                                 z3="-1.210397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a14 a55" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 5 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.22069999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,19,32,27,16,18,29,23,15,24,20,21,30,26,22,25,17,14,13,12,11,10,7,6,9,4,5,8,2,3,1/CRV:4.3,5.3,8.3,14.3,15.3,17.3,20.2,21.2,22.2,26.1/rA:55OOOOOOOOO1NN2N2N2NCCCCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s1s4;s3s17;s16s18;s5s15;s6s17;s2s10s20;s7s21;s3s23;s8s9s24;s10s12;s10s11;s5;s11s26;s13s14s29;s8;s12s13;s15;s16;s18;s19;s19;s20;s21;s22;s23;s24;s4;s6;s7;s27;s28;s28;s28;s31;s31;s31;s32;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2055345 0.0899774 0.0723208</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= 354 354 354 354 354 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 28441 NPrTT= 146811 LenC2= 22983 LenP2D= 69188.</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= 366 RedAO= T EigKep= 1.13D-03 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 350 351 352 352 352 MxSgAt= 55 MxSgA2= 55.</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">-1647.92121820967</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1647.86164756513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059570644542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.27333989216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.411692327027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.18244003015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090899862003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.38421697630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201776946151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39522976005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011012783747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39618707083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000957310784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39654840943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361338600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39658715257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038743140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39642215476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000164997809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39642997360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007818838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39642632333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003650275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39643105830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004734973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39643121308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39643121693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39643121718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39643121719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.39643121722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1648.39643122</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">1.643656994946e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.109035234779e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.183171854568e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      424920 IEndB=      424920 NGot=   498073600 MDV=   497799643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   497799643 LenY=   497665246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.32238995e+00 -5.77459450e-01 -1.58202582e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008712208 -0.018895139 -0.019232210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001712820 -0.029006560 0.009431720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012598194 0.013666384 0.018395660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004110309 0.015383759 0.028110361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020557660 0.021592370 0.003890045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012721609 -0.013188268 -0.021434609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022323038 0.017742529 0.011509100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014739429 0.004625857 -0.010505804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029284429 -0.016732578 0.025403719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018764971 0.032306188 0.012606486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008290002 -0.033370231 -0.022030103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006666530 0.011538280 0.008148381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011268410 -0.007389152 0.000168336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002689822 0.025192942 0.015608066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761515 0.023937848 0.006386480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017696431 0.010577031 0.010725392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015459808 -0.007100779 -0.008984083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013502142 0.014722449 0.002562773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008528426 0.001138909 0.001995185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002292844 -0.000222062 -0.007007900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006967081 -0.003950771 0.008981874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015836039 -0.021818499 0.004584817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005581554 -0.000550651 -0.004737526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009881865 0.006357973 -0.002604813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011817398 0.011453794 -0.016743314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004142622 0.015416624 0.012367490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026582052 0.000390632 -0.009054620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020770698 0.014822140 -0.002431763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001950691 -0.010159995 -0.005389713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010556465 -0.045336838 -0.022552610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001675264 -0.026703137 0.002621695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015460984 0.005813154 0.009270145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049326 0.007013336 -0.000583236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189483 0.011104505 -0.000554255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005308947 -0.008593481 -0.004932789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002689395 -0.002491647 0.003439946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002724254 0.004680796 -0.001949478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363910 -0.007896116 -0.005658443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001348658 0.000764125 -0.007648623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011274847 0.004963119 -0.003290325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007776346 -0.012533265 0.000639601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006432581 0.002275807 -0.005188565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004742655 0.003977392 -0.014501633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005700659 -0.011027275 0.015814587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795883 0.003431161 -0.016600681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007307326 0.003246361 -0.002862088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098265 0.006061696 -0.000699977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520459 -0.006816909 -0.007036579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007309999 -0.007416868 0.004988108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004623657 0.000752392 -0.004073063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002914050 -0.001823824 0.006234645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006903027 -0.002062130 0.001903741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006069687 0.001607691 0.003414156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006098902 0.000426220 -0.002050621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005533369 -0.001897290 0.001136916</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045336838</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012255562</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45603388798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45605691998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023031999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45605680572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45605714737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45605717050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45605717717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45605717758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45605717778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45605717776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1648.45605718</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.641288245096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.100806290861e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.144172323064e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      424920 IEndB=      424920 NGot=   498073600 MDV=   497799643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   497799643 LenY=   497665246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="366">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="366">-18.849181 -18.810128 -18.805928 -18.799630 -18.782885 -18.775857 -18.772153 -18.762716 -18.761118 -14.056105 -14.016307 -13.995105 -13.992438 -13.987816 -10.068769 -10.013601 -9.998331 -9.998098 -9.993553 -9.985884 -9.977220 -9.975293 -9.966112 -9.965271 -9.963485 -9.961974 -9.961645 -9.952728 -9.951664 -9.939752 -9.926167 -9.909244 -1.053763 -0.994694 -0.977501 -0.973029 -0.963606 -0.958187 -0.943839 -0.934645 -0.932840 -0.914044 -0.892803 -0.852783 -0.815202 -0.783311 -0.754680 -0.732852 -0.726108 -0.704119 -0.692636 -0.683434 -0.647798 -0.626619 -0.608600 -0.598299 -0.597083 -0.583699 -0.572211 -0.558672 -0.529449 -0.527150 -0.522176 -0.517942 -0.504629 -0.495980 -0.489915 -0.482436 -0.473306 -0.469818 -0.467371 -0.462024 -0.452594 -0.444957 -0.444277 -0.437957 -0.431813 -0.420024 -0.418224 -0.414394 -0.406649 -0.401039 -0.399011 -0.393733 -0.387925 -0.384270 -0.382416 -0.379438 -0.370702 -0.369259 -0.356594 -0.349979 -0.346782 -0.340984 -0.339554 -0.336287 -0.325577 -0.321086 -0.310558 -0.307881 -0.299681 -0.297617 -0.294263 -0.289735 -0.279484 -0.273254 -0.260121 -0.253137 -0.249062 -0.247675 -0.241502 -0.233287 -0.232053 -0.222941 -0.218654 -0.212035 -0.209288 -0.194426 -0.188700 -0.097213 -0.051703 -0.029100 -0.007493 -0.004368 0.011783 0.019988 0.027751 0.046558 0.058950 0.065470 0.068147 0.072052 0.077420 0.085994 0.092253 0.097462 0.100122 0.104861 0.109888 0.111566 0.114825 0.117128 0.122191 0.126397 0.130078 0.133774 0.135619 0.139716 0.144320 0.147273 0.149843 0.150021 0.151798 0.159127 0.159995 0.162404 0.170381 0.178650 0.181785 0.185003 0.186461 0.188696 0.193332 0.200718 0.202062 0.207175 0.207428 0.212134 0.213709 0.219136 0.228546 0.230446 0.234319 0.237777 0.242363 0.249066 0.253269 0.254042 0.261721 0.265297 0.265893 0.273069 0.275645 0.283739 0.290841 0.295305 0.298901 0.307388 0.314418 0.315493 0.319942 0.324850 0.328420 0.340514 0.344325 0.344871 0.348893 0.351392 0.352865 0.354841 0.359602 0.367265 0.373564 0.376153 0.386184 0.387718 0.397622 0.399339 0.406402 0.409055 0.416295 0.418665 0.431606 0.440143 0.443892 0.450415 0.452653 0.454087 0.458078 0.464077 0.471757 0.481192 0.488116 0.494004 0.508620 0.512261 0.516129 0.522478 0.528192 0.532493 0.543716 0.555421 0.562106 0.569107 0.576714 0.589313 0.594929 0.603385 0.613885 0.624338 0.637472 0.640334 0.642842 0.665444 0.675458 0.680005 0.686768 0.692855 0.706313 0.717072 0.724195 0.732242 0.740250 0.751906 0.766486 0.777362 0.795695 0.803040 0.812855 0.815166 0.823643 0.828052 0.834027 0.840040 0.852794 0.859566 0.862872 0.877214 0.889026 0.893917 0.898465 0.911584 0.914861 0.933647 0.940195 0.943432 0.952934 0.967648 0.972624 0.980462 0.989425 1.000172 1.003923 1.006782 1.018866 1.022277 1.029554 1.041452 1.050840 1.058763 1.060811 1.075704 1.083896 1.092275 1.097013 1.102413 1.108748 1.119359 1.133273 1.137606 1.144228 1.162417 1.175457 1.178767 1.188053 1.200836 1.204747 1.225885 1.239836 1.262839 1.268407 1.280576 1.291560 1.320176 1.331228 1.343874 1.397608 1.414472 1.435708 1.446583 1.472964 1.486427 1.520386 1.543010 1.574505 1.621857 1.658126 1.731356 1.776211 1.780523 1.816812 1.867571 1.888688 1.938167 22.345663 22.361602 22.424197 22.474043 22.479715 22.481962 22.515092 22.525573 22.535963 22.570411 22.577431 22.592343 22.605339 22.618373 22.638739 22.658084 22.667975 22.723575 31.457934 31.494763 31.533314 31.554434 31.578955 41.455513 41.461587 41.511751 41.533548 41.550101 41.569262 41.586093 41.592561 41.632510</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="366">29.115573 29.118039 29.116749 29.116881 29.115674 29.117814 29.116711 29.116685 29.117141 22.043886 22.045934 22.046277 22.047192 22.046444 15.956371 15.960008 15.957102 15.958877 15.958883 15.956530 15.958169 15.957580 15.957099 15.952582 15.956993 15.958298 15.956408 15.956626 15.954924 15.958358 15.950918 15.955009 2.485013 2.236288 2.417162 2.769901 2.306580 2.498211 2.235036 2.406399 2.415760 2.695156 1.868509 1.950829 2.052217 2.130720 1.666567 1.832114 1.791396 1.754323 1.844014 1.765965 1.700951 1.704196 1.751310 1.674833 1.757326 1.701679 1.688764 1.668886 1.798538 1.666347 1.554241 1.557645 1.526592 1.535341 1.484556 1.575523 1.540772 1.701857 1.672208 1.544205 1.583836 1.521502 1.455333 1.665439 1.506093 1.456556 1.698154 1.436103 1.419939 1.480912 1.636932 1.447368 1.501970 1.307617 1.521327 1.578886 1.503408 1.500141 1.499992 2.028584 1.551352 1.970436 1.754029 1.670295 1.722525 1.977076 1.387877 2.072314 2.269232 2.267899 2.185949 2.197368 2.056275 2.298213 2.360650 1.997735 2.367563 1.792158 2.270963 1.752893 2.248033 2.139477 2.072280 2.279570 2.214112 1.926406 1.661686 2.407184 1.770732 1.919295 1.911922 1.952190 2.053364 2.174844 2.032293 2.147444 1.724836 1.833065 1.766636 1.696043 2.150323 1.895105 1.523466 1.746534 1.780054 1.735576 1.894925 1.947195 1.698369 1.339922 1.932930 1.759181 1.860697 1.723354 1.768867 1.796267 1.898081 1.575223 1.646059 1.512717 1.704682 1.763770 1.512164 1.716957 1.594227 1.980025 1.743557 1.931730 1.774294 1.629970 1.819489 2.340502 1.744132 1.674211 1.781461 1.700942 1.622001 1.890808 1.842481 2.109851 1.916537 1.874199 1.707354 2.058459 2.115698 1.923090 1.942989 1.778487 1.554084 1.949351 1.799191 1.876814 1.949728 1.836697 1.539383 1.781239 1.369559 1.671508 1.999758 2.038209 2.053206 2.117054 1.757988 1.872231 1.975230 2.238423 2.205675 2.027139 2.157528 1.997146 2.287946 2.175759 2.065640 2.010489 2.132852 1.970839 2.095865 2.253737 2.342969 2.023760 2.119988 2.277971 2.175151 2.107452 2.174673 1.917029 2.291784 2.174603 2.875740 1.831836 1.933950 2.136751 1.939989 2.398299 2.041418 1.999078 2.113382 2.480568 1.974373 2.073536 2.067115 2.160957 3.241999 2.120129 2.178220 2.692967 2.343919 2.352331 2.249607 2.321935 2.445716 2.142493 2.360189 2.266059 2.331032 2.443471 2.261137 2.469299 2.254295 2.383354 2.392732 2.472977 2.511722 2.457506 2.627465 2.602166 2.897032 2.641042 2.691190 2.974681 2.821035 2.814362 2.801259 2.854387 2.728322 2.748971 2.766687 2.799544 2.769741 2.787121 2.761930 2.786989 2.945841 2.710386 2.924082 2.983538 2.879463 2.853122 2.808272 2.851795 2.836484 2.926872 2.920825 2.732436 2.754155 2.850626 2.960201 2.723042 2.782632 2.840123 2.746835 2.862889 2.865178 2.943527 2.783689 2.894454 2.914718 2.848692 2.894456 2.832824 2.917695 2.845699 2.950554 2.972988 2.998020 3.077050 3.109804 3.093170 3.126265 3.093215 3.185412 3.154363 3.457098 3.279799 3.161540 3.507602 3.364382 3.470632 3.652725 4.027135 3.453815 3.853167 4.058160 4.860111 5.090122 4.967306 5.313737 5.218921 5.162847 5.274202 5.370098 5.546244 57.411193 57.406522 57.408972 57.405614 57.391673 57.405651 57.399247 57.397906 57.407141 57.407786 57.401657 57.393299 57.405748 57.380658 57.393813 57.388355 57.379187 57.395544 80.071609 80.072483 80.070491 80.070056 80.068516 105.850039 105.849264 105.843635 105.840867 105.842053 105.845738 105.843266 105.841128 105.835453</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.641288245096D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25939.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T20:56:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        y3="-4.04986844"
                        z3="1.71527895"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.62374799"
                        y3="-0.73843177"
                        z3="0.93647339"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.62512956"
                        y3="3.53771308"
                        z3="-0.36421834"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.13812672"
                        y3="2.9746553"
                        z3="1.99318473"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.6352478"
                        y3="-0.34452783"
                        z3="0.69919147"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.78174767"
                        y3="1.11914734"
                        z3="2.68696088"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.51510695"
                        y3="2.4273016"
                        z3="1.70506786"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.59582389"
                        y3="2.2539778"
                        z3="-1.3525701"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.51571511"
                        y3="0.59892397"
                        z3="-2.84344984"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.59483929"
                        y3="1.66943844"
                        z3="1.30958071"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.23233005"
                        y3="-1.23089582"
                        z3="-2.17853078"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.35802998"
                        y3="-0.6244919"
                        z3="0.12636472"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.88379181"
                        y3="2.11767655"
                        z3="-0.98793996"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.84886084"
                        y3="-1.6996839"
                        z3="-1.23537252"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.96182151"
                        y3="0.94880872"
                        z3="-2.78969042"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.54291698"
                        y3="-0.55763021"
                        z3="-1.23223728"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.53309886"
                        y3="4.94652352"
                        z3="0.16121327"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.43163206"
                        y3="3.8729518"
                        z3="-1.28816098"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.90609033"
                        y3="3.18765621"
                        z3="0.31457254"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.12534284"
                        y3="-4.37360422"
                        z3="2.32889682"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.36128392"
                        y3="-3.93463057"
                        z3="2.32068904"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.0823968"
                        y3="-4.74973164"
                        z3="0.88597824"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.48400685"
                        y3="-0.41218492"
                        z3="1.52868174"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.14894803"
                        y3="-3.85771846"
                        z3="-1.83416159"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.80285421"
                        y3="-4.00221605"
                        z3="-1.21039744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.22069999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,19,32,27,16,18,29,23,15,24,20,21,30,26,22,25,17,14,13,12,11,10,7,6,9,4,5,8,2,3,1/CRV:4.3,5.3,8.3,14.3,15.3,17.3,20.2,21.2,22.2,26.1/rA:55OOOOOOOOO1NN2N2N2NCCCCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s1s4;s3s17;s16s18;s5s15;s6s17;s2s10s20;s7s21;s3s23;s8s9s24;s10s12;s10s11;s5;s11s26;s13s14s29;s8;s12s13;s15;s16;s18;s19;s19;s20;s21;s22;s23;s24;s4;s6;s7;s27;s28;s28;s28;s31;s31;s31;s32;s14;s14;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171438</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H23N5O9)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.74834"
                        y3="1.52828"
                        z3="-1.0657"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.58934"
                        y3="1.0261"
                        z3="1.52543"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.68088"
                        y3="0.26927"
                        z3="0.89461"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.92112"
                        y3="2.38418"
                        z3="-0.91897"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.84464"
                        y3="3.7647"
                        z3="0.13116"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.63117"
                        y3="-1.01214"
                        z3="-1.93897"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.97323"
                        y3="0.74185"
                        z3="-1.82051"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.6875"
                        y3="-2.72293"
                        z3="1.1748"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.7021"
                        y3="-2.62526"
                        z3="-0.01412"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.22475"
                        y3="0.10908"
                        z3="0.02028"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.31647"
                        y3="-1.80175"
                        z3="-1.24765"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.51426"
                        y3="0.05951"
                        z3="0.99225"/>
                  <atom elementType="N"
                        id="a13"
                        x3="5.79633"
                        y3="-1.89772"
                        z3="0.2293"/>
                  <atom elementType="N"
                        id="a14"
                        x3="4.91366"
                        y3="-3.5100"
                        z3="-1.25968"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.21065"
                        y3="2.54442"
                        z3="-0.13085"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.40762"
                        y3="2.12176"
                        z3="1.33882"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.11861"
                        y3="1.16957"
                        z3="-0.79333"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.24657"
                        y3="0.57539"
                        z3="0.63209"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.80059"
                        y3="1.58541"
                        z3="1.68741"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.31399"
                        y3="2.47556"
                        z3="-0.30438"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.54589"
                        y3="0.11245"
                        z3="-1.85083"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.75753"
                        y3="1.32834"
                        z3="0.67175"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.00714"
                        y3="-0.35129"
                        z3="-1.5419"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.27413"
                        y3="-0.69858"
                        z3="-0.05217"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.79889"
                        y3="-2.10305"
                        z3="0.33533"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.49997"
                        y3="-0.43645"
                        z3="0.22586"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.55669"
                        y3="-0.75197"
                        z3="-0.87894"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.26772"
                        y3="3.93884"
                        z3="-0.19283"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.53464"
                        y3="-1.61315"
                        z3="-0.5648"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.75042"
                        y3="-2.35599"
                        z3="-0.53985"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.27481"
                        y3="-4.04987"
                        z3="1.71528"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.62375"
                        y3="-0.73843"
                        z3="0.93647"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.62513"
                        y3="3.53771"
                        z3="-0.36422"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.13813"
                        y3="2.97466"
                        z3="1.99319"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.63525"
                        y3="-0.34453"
                        z3="0.69919"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.78175"
                        y3="1.11915"
                        z3="2.68696"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.51511"
                        y3="2.4273"
                        z3="1.70507"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.59582"
                        y3="2.25398"
                        z3="-1.35257"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.51572"
                        y3="0.59892"
                        z3="-2.84345"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.59484"
                        y3="1.66944"
                        z3="1.30958"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.23233"
                        y3="-1.2309"
                        z3="-2.17853"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.35803"
                        y3="-0.62449"
                        z3="0.12637"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.88379"
                        y3="2.11768"
                        z3="-0.98794"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.84886"
                        y3="-1.69968"
                        z3="-1.23537"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.96182"
                        y3="0.94881"
                        z3="-2.78969"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.54292"
                        y3="-0.55763"
                        z3="-1.23224"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.5331"
                        y3="4.94652"
                        z3="0.16121"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.43163"
                        y3="3.87295"
                        z3="-1.28816"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.90609"
                        y3="3.18766"
                        z3="0.31457"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.12534"
                        y3="-4.3736"
                        z3="2.3289"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.36128"
                        y3="-3.93463"
                        z3="2.32069"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.0824"
                        y3="-4.74973"
                        z3="0.88598"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.48401"
                        y3="-0.41219"
                        z3="1.52868"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.14895"
                        y3="-3.85772"
                        z3="-1.83416"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.80285"
                        y3="-4.00222"
                        z3="-1.2104"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 N 5 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.22069999999974</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/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,19,32,27,16,18,29,23,15,24,20,21,30,26,22,25,17,14,13,12,11,10,7,6,9,4,5,8,2,3,1/CRV:4.3,5.3,8.3,14.3,15.3,17.3,20.2,21.2,22.2,26.1/rA:55OOOOOOOOO1NN2N2N2NCCCCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s1s4;s3s17;s16s18;s5s15;s6s17;s2s10s20;s7s21;s3s23;s8s9s24;s10s12;s10s11;s5;s11s26;s13s14s29;s8;s12s13;s15;s16;s18;s19;s19;s20;s21;s22;s23;s24;s4;s6;s7;s27;s28;s28;s28;s31;s31;s31;s32;s14;s14;/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-5049.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=000171438-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=3GB</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">000171438</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000337 0.000072 0.054934 0.011888</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">-4.457031e-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">3574.1462154705</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">119</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">119</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H23N5O9</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.604067"
                                 y3="-1.561123"
                                 z3="-0.958299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.750715"
                                 y3="-1.004937"
                                 z3="1.612832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.55023"
                                 y3="-0.391981"
                                 z3="1.036934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.745208"
                                 y3="-2.487721"
                                 z3="-0.779372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.07717"
                                 y3="-3.706027"
                                 z3="0.211279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.581987"
                                 y3="0.945336"
                                 z3="-1.828396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.86235"
                                 y3="-0.917566"
                                 z3="-1.658882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.651404"
                                 y3="2.566423"
                                 z3="1.320297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.679903"
                                 y3="2.529714"
                                 z3="0.105103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.334684"
                                 y3="-0.040308"
                                 z3="0.082633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.346254"
                                 y3="1.867537"
                                 z3="-1.193018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.634069"
                                 y3="0.088618"
                                 z3="1.023518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.840425"
                                 y3="2.08412"
                                 z3="0.236605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-4.885149"
                                 y3="3.660552"
                                 z3="-1.245926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.020654"
                                 y3="-2.555305"
                                 z3="-0.027261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.211868"
                                 y3="-2.133643"
                                 z3="1.443449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.981694"
                                 y3="-1.246787"
                                 z3="-0.668752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.110213"
                                 y3="-0.651602"
                                 z3="0.756194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.617034"
                                 y3="-1.642216"
                                 z3="1.808901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.498426"
                                 y3="-2.436819"
                                 z3="-0.221542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.457768"
                                 y3="-0.20849"
                                 z3="-1.724056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.916773"
                                 y3="-1.271775"
                                 z3="0.744558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.929299"
                                 y3="0.207951"
                                 z3="-1.397095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.187728"
                                 y3="0.55205"
                                 z3="0.09489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.754068"
                                 y3="1.972948"
                                 z3="0.471094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.593802"
                                 y3="0.547828"
                                 z3="0.269143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.62659"
                                 y3="0.794694"
                                 z3="-0.810487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.500784"
                                 y3="-3.834346"
                                 z3="-0.131236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.57899"
                                 y3="1.721934"
                                 z3="-0.525984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.769771"
                                 y3="2.504599"
                                 z3="-0.519974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.275643"
                                 y3="3.908366"
                                 z3="1.850575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.715724"
                                 y3="0.922533"
                                 z3="0.950051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.405139"
                                 y3="-3.56264"
                                 z3="-0.251591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.094385"
                                 y3="-2.974611"
                                 z3="2.097079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.528797"
                                 y3="0.288256"
                                 z3="0.811876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.600289"
                                 y3="-1.171686"
                                 z3="2.806493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.303026"
                                 y3="-2.507164"
                                 z3="1.839095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.75877"
                                 y3="-2.210146"
                                 z3="-1.274189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.424769"
                                 y3="-0.697576"
                                 z3="-2.715304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.773336"
                                 y3="-1.582552"
                                 z3="1.372232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.191926"
                                 y3="1.077153"
                                 z3="-2.033674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.266111"
                                 y3="0.442917"
                                 z3="0.288253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.717004"
                                 y3="-2.253413"
                                 z3="-0.836299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.812891"
                                 y3="1.628057"
                                 z3="-1.124316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.857034"
                                 y3="-1.127818"
                                 z3="-2.627408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.61517"
                                 y3="0.565614"
                                 z3="-1.149425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.804038"
                                 y3="-4.831332"
                                 z3="0.222687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.647802"
                                 y3="-3.767363"
                                 z3="-1.228897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.12068"
                                 y3="-3.060523"
                                 z3="0.364923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.128156"
                                 y3="4.206238"
                                 z3="2.474463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.350813"
                                 y3="3.825718"
                                 z3="2.444027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.117559"
                                 y3="4.610958"
                                 z3="1.016341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.594124"
                                 y3="0.627181"
                                 z3="1.531751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.101759"
                                 y3="3.980585"
                                 z3="-1.81126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.758157"
                                 y3="4.182044"
                                 z3="-1.21032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a54" order="S"/>
                           <bond atomRefs2="a14 a55" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 N 5 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.22069999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,19,32,27,16,18,29,23,15,24,20,21,30,26,22,25,17,14,13,12,11,10,7,6,9,4,5,8,2,3,1/CRV:4.3,5.3,8.3,14.3,15.3,17.3,20.2,21.2,22.2,26.1/rA:55OOOOOOOOO1NN2N2N2NCCCCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s1s4;s3s17;s16s18;s5s15;s6s17;s2s10s20;s7s21;s3s23;s8s9s24;s10s12;s10s11;s5;s11s26;s13s14s29;s8;s12s13;s15;s16;s18;s19;s19;s20;s21;s22;s23;s24;s4;s6;s7;s27;s28;s28;s28;s31;s31;s31;s32;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2055345 0.0899774 0.0723208</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= 28441 NPrTT= 146811 LenC2= 22983 LenP2D= 69188.</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= 366 RedAO= T EigKep= 1.13D-03 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 350 350 350 350 350 MxSgAt= 55 MxSgA2= 55.</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">-1648.02154335662</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1647.94437457040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077168786226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.33895151046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394576940063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.24431209329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094639417170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.44179223012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197480136831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45440771756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012615487434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45540369405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000995976488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45579057496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386880915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45584458698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054012018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45606351544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218928457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45607013866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006623226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45606626703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003871634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45607166061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005393582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45607185885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45607186690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45607186740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45607186748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1648.45607186760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</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">-1648.45607187</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">1.641288147831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.100806258535e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.144172150184e+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=      425524 IEndB=      425524 NGot=   402653184 MDV=   402378623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402378623 LenY=   402244226</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 402652264 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= 670000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.94D-14 1.00D-09 XBig12= 4.22D+02 9.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.94D-14 1.00D-09 XBig12= 1.87D+02 2.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.94D-14 1.00D-09 XBig12= 7.86D-01 8.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.94D-14 1.00D-09 XBig12= 6.56D-04 1.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 2.94D-14 1.00D-09 XBig12= 1.65D-07 2.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.94D-14 1.00D-09 XBig12= 1.91D-11 2.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.94D-14 1.00D-09 XBig12= 3.32D-15 3.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 812 with 168 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 257.23 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">310.892 -14.589 267.384 -7.989 -18.439 193.408</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">506.526 -55.260 476.426 -16.395 -77.134 356.134</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">PT17924S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T22:11:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="119">-18.84918 -18.81013 -18.80593 -18.79963 -18.78289 -18.77586 -18.77216 -18.76272 -18.76113 -14.05610 -14.01630 -13.99510 -13.99243 -13.98781 -10.06877 -10.01360 -9.99834 -9.99810 -9.99356 -9.98588 -9.97722 -9.97529 -9.96612 -9.96527 -9.96349 -9.96197 -9.96165 -9.95272 -9.95166 -9.93975 -9.92616 -9.90924 -1.05377 -0.99470 -0.97750 -0.97303 -0.96361 -0.95819 -0.94384 -0.93465 -0.93284 -0.91404 -0.89280 -0.85278 -0.81520 -0.78331 -0.75468 -0.73285 -0.72611 -0.70412 -0.69263 -0.68343 -0.64780 -0.62662 -0.60860 -0.59830 -0.59708 -0.58370 -0.57221 -0.55867 -0.52945 -0.52715 -0.52218 -0.51794 -0.50463 -0.49598 -0.48991 -0.48244 -0.47331 -0.46982 -0.46737 -0.46202 -0.45259 -0.44496 -0.44428 -0.43796 -0.43181 -0.42003 -0.41823 -0.41439 -0.40665 -0.40104 -0.39901 -0.39373 -0.38792 -0.38427 -0.38242 -0.37944 -0.37070 -0.36926 -0.35659 -0.34998 -0.34678 -0.34099 -0.33955 -0.33629 -0.32558 -0.32109 -0.31056 -0.30788 -0.29968 -0.29762 -0.29426 -0.28974 -0.27948 -0.27326 -0.26012 -0.25314 -0.24907 -0.24767 -0.24150 -0.23329 -0.23206 -0.22294 -0.21865 -0.21204 -0.20929 -0.19442 -0.18870</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.09721 -0.05170 -0.02910 -0.00750 -0.00437 0.01178 0.01998 0.02775 0.04656 0.05895 0.06547 0.06814 0.07205 0.07741 0.08598 0.09226 0.09746 0.10012 0.10486 0.10989 0.11157 0.11482 0.11713 0.12219 0.12639 0.13008 0.13378 0.13562 0.13971 0.14432 0.14727 0.14984 0.15002 0.15180 0.15913 0.15999 0.16240 0.17038 0.17865 0.18178 0.18500 0.18646 0.18870 0.19333 0.20072 0.20206 0.20717 0.20743 0.21213 0.21371 0.21913 0.22855 0.23045 0.23432 0.23778 0.24237 0.24907 0.25327 0.25404 0.26172 0.26531 0.26590 0.27307 0.27565 0.28374 0.29085 0.29531 0.29891 0.30738 0.31442 0.31549 0.31994 0.32485 0.32842 0.34051 0.34433 0.34487 0.34889 0.35139 0.35287 0.35484 0.35960 0.36726 0.37356 0.37615 0.38618 0.38772 0.39762 0.39935 0.40640 0.40905 0.41629 0.41865 0.43160 0.44014 0.44389 0.45042 0.45265 0.45408 0.45807 0.46408 0.47175 0.48118 0.48811 0.49399 0.50862 0.51227 0.51613 0.52247 0.52820 0.53249 0.54370 0.55542 0.56210 0.56910 0.57671 0.58931 0.59493 0.60338 0.61388 0.62434 0.63748 0.64033 0.64284 0.66544 0.67546 0.68000 0.68677 0.69286 0.70631 0.71707 0.72419 0.73223 0.74024 0.75190 0.76648 0.77736 0.79569 0.80305 0.81286 0.81516 0.82364 0.82805 0.83402 0.84003 0.85280 0.85956 0.86287 0.87721 0.88903 0.89391 0.89847 0.91158 0.91487 0.93364 0.94020 0.94343 0.95293 0.96765 0.97262 0.98046 0.98943 1.00018 1.00392 1.00678 1.01886 1.02228 1.02955 1.04145 1.05084 1.05877 1.06081 1.07570 1.08389 1.09228 1.09702 1.10241 1.10875 1.11935 1.13327 1.13761 1.14423 1.16242 1.17545 1.17877 1.18806 1.20084 1.20475 1.22588 1.23983 1.26284 1.26841 1.28058 1.29156 1.32017 1.33124 1.34387 1.39761 1.41447 1.43570 1.44658 1.47296 1.48644 1.52038 1.54301 1.57451 1.62185 1.65812 1.73135 1.77621 1.78052 1.81681 1.86757 1.88868 1.93817 22.34566 22.36160 22.42420 22.47404 22.47971 22.48196 22.51509 22.52557 22.53596 22.57041 22.57743 22.59234 22.60534 22.61837 22.63873 22.65808 22.66797 22.72358 31.45794 31.49477 31.53332 31.55444 31.57896 41.45551 41.46159 41.51175 41.53355 41.55010 41.56926 41.58609 41.59256 41.63251</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.292648 -0.271361 -0.237911 -0.452300 -0.288640 -0.437080 -0.452775 -0.234129 -0.275082 -0.176482 -0.092430 -0.060954 -0.065990 -0.612652 -0.152144 -0.031574 0.335431 -0.150047 -0.519724 -0.128574 -0.295143 -0.082701 -0.177568 -0.208246 0.274308 0.156341 -0.235854 -0.517314 -0.102236 0.156927 -0.501167 -0.374091 0.295576 0.246691 0.288691 0.250176 0.245348 0.261206 0.271155 0.271601 0.261048 0.298088 0.373096 0.380496 0.363062 0.352176 0.237279 0.210953 0.233086 0.245983 0.255431 0.250160 0.240337 0.343358 0.328812</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O O O N N N N N 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="32">-0.292648 -0.271361 -0.237911 -0.079205 -0.288640 -0.056584 -0.089713 -0.234129 -0.275082 -0.176482 -0.092430 -0.060954 -0.065990 0.059517 0.143432 0.215117 0.335431 0.138644 -0.024200 0.132633 -0.023988 0.188900 0.083480 0.089842 0.274308 0.156341 0.116322 0.164005 -0.102236 0.156927 0.250408 -0.133754</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.20487459e+00 8.39053789e-01 -4.90517577e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.10891691e+02 -1.45891059e+01 2.67384090e+02 -7.98949389e+00 -1.84389546e+01 1.93408039e+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">-4.3054 0.0007 0.0007 0.0011 7.2112 10.8458 18.2601 32.8244 42.8739</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">17.9868 32.7630 42.8538 44.5996 51.8951 69.2898 81.0225 82.6976 95.0695 117.3185 121.3652 134.8148 148.7268 159.3800 174.2940 176.1804 191.7489 201.4157 212.6975 213.2509 225.9506 239.4634 255.4048 259.2935 262.1201 276.8950 278.2349 289.8865 308.5156 314.4200 318.3473 338.7441 382.3414 403.6007 412.1545 426.6474 450.0643 476.1468 492.2365 502.8499 507.3299 510.3695 546.8152 550.2825 553.5895 566.4872 598.1802 606.4459 619.1581 643.3321 653.0891 669.9026 681.1772 692.2607 696.9299 711.7184 723.1668 738.7440 766.5122 788.4417 798.4158 805.0303 824.8867 836.5366 852.2665 864.1557 870.5432 893.1729 908.0538 925.4501 927.3265 939.6092 950.4471 959.1485 962.4052 969.6311 975.8665 990.4999 1000.5197 1027.4096 1032.6135 1037.8732 1045.0784 1056.7965 1060.1547 1075.7367 1093.0753 1113.7498 1121.0189 1122.0212 1134.0266 1150.1720 1155.2674 1165.4994 1182.6411 1191.6601 1198.8061 1211.3941 1222.5396 1233.0204 1240.6469 1242.9656 1261.8305 1270.0831 1273.9522 1287.3245 1297.1964 1299.8595 1305.6570 1310.6153 1315.6920 1321.6273 1325.7021 1333.3010 1335.9431 1347.6621 1356.4104 1359.9003 1374.4658 1380.7558 1386.2186 1391.3347 1419.5245 1423.5408 1430.8497 1438.6444 1449.2931 1453.4527 1459.2880 1462.2968 1466.5948 1478.3176 1541.9360 1578.2098 1598.7915 1631.5256 2944.8885 2993.9081 2998.4161 3005.9613 3015.6922 3020.2944 3021.6572 3027.9107 3028.4462 3030.2404 3080.8178 3091.0173 3091.8947 3115.2540 3122.8633 3163.4806 3166.8767 3194.2011 3244.0894 3379.9567 3541.3522 3566.4732 3697.3236</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">6.5060 4.8522 6.2183 5.4393 4.8814 3.6652 1.5679 3.8863 3.3034 4.0037 5.0703 5.5893 3.1621 4.3572 1.9069 4.7775 1.8306 3.4414 3.2173 5.3669 5.3437 5.3386 7.3120 5.7995 3.9120 4.2809 5.3258 4.7807 3.6236 5.0662 4.0140 5.0006 5.3918 5.5428 4.9026 4.2665 6.5708 4.9340 5.2320 1.2326 4.8972 8.7482 1.0426 3.4741 1.5514 4.0222 5.4624 3.5246 7.7841 5.0046 6.7075 5.2094 2.6547 2.5750 2.8647 4.1829 6.0651 5.5924 6.0532 4.9586 10.9268 5.7380 4.9564 5.0742 7.8429 5.6443 3.5431 4.5189 3.8676 1.3976 1.3509 3.9721 3.9721 3.6027 2.4296 3.5295 5.3240 3.9270 4.0719 3.4097 4.1945 4.1549 2.9018 4.5568 2.2832 2.1792 2.7211 1.2670 1.9630 1.9848 2.8640 1.4859 1.4972 1.9832 2.0483 2.2750 1.3845 1.5760 1.6775 1.8840 1.3199 1.6498 2.4084 1.2183 1.1714 1.4758 1.9573 1.3306 1.5084 2.7901 3.8615 1.5951 1.5737 1.4647 1.4555 1.4929 1.4419 2.5411 1.5804 2.9173 1.6048 1.5109 1.1757 1.2302 2.9414 1.1244 1.0903 1.0492 1.0505 3.7354 1.0740 1.0522 8.2091 1.8382 7.0752 2.8300 1.0335 1.0837 1.0859 1.0863 1.0292 1.0835 1.0859 1.0625 1.1016 1.0860 1.0875 1.0863 1.1032 1.0989 1.1052 1.0919 1.1057 1.1029 1.0698 1.0658 1.0441 1.0661 1.1057</array>
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</module>
