<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000101826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.0373"
                        y3="-0.1144"
                        z3="0.2165"/>
                  <atom elementType="O" id="a2" x3="7.7477" y3="0.5617" z3="1.1402"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.2601"
                        y3="-1.7271"
                        z3="1.3137"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.2527"
                        y3="2.0389"
                        z3="-0.8243"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4146"
                        y3="-1.2733"
                        z3="0.0408"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5905"
                        y3="-0.1122"
                        z3="-0.0845"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7856"
                        y3="-0.9347"
                        z3="-0.5525"/>
                  <atom elementType="C" id="a8" x3="2.3683" y3="0.3019" z3="0.2022"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.8056"
                        y3="0.7076"
                        z3="-0.3058"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0472"
                        y3="1.0747"
                        z3="0.7208"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3591"
                        y3="1.4831"
                        z3="0.2459"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8332"
                        y3="-0.7894"
                        z3="0.5245"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3568"
                        y3="-2.4722"
                        z3="-0.5052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7511"
                        y3="-2.1214"
                        z3="-0.4434"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8091"
                        y3="-2.2133"
                        z3="-0.0649"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7032"
                        y3="-0.5358"
                        z3="-0.3506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.8806"
                        y3="0.3382"
                        z3="-1.5390"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.1228"
                        y3="-1.7682"
                        z3="-1.0035"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3959"
                        y3="1.7546"
                        z3="0.6834"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7655"
                        y3="1.3244"
                        z3="-1.7224"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.8962"
                        y3="1.9540"
                        z3="0.5367"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.9575"
                        y3="-0.5745"
                        z3="0.1295"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.6153"
                        y3="0.6379"
                        z3="0.6680"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.1878"
                        y3="-0.6909"
                        z3="0.6716"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.3754"
                        y3="0.1107"
                        z3="0.2827"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.6328"
                        y3="-0.3067"
                        z3="0.6479"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.2146"
                        y3="1.2635"
                        z3="-0.4385"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.7259"
                        y3="0.4647"
                        z3="0.2694"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.4846"
                        y3="1.6182"
                        z3="-0.4592"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.5755"
                        y3="-1.4797"
                        z3="1.1125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.6691"
                        y3="-0.6984"
                        z3="-1.6158"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.4892"
                        y3="-0.0179"
                        z3="1.2504"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0078"
                        y3="0.8140"
                        z3="1.7857"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.7251"
                        y3="1.9337"
                        z3="0.6487"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.2790"
                        y3="1.9503"
                        z3="-0.7405"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.7238"
                        y3="2.2612"
                        z3="0.9254"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.7275"
                        y3="-0.8414"
                        z3="1.6174"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.0184"
                        y3="-3.4190"
                        z3="-0.1034"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.2927"
                        y3="-2.5267"
                        z3="-1.5977"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.3565"
                        y3="-2.9817"
                        z3="-0.9966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.8489"
                        y3="-2.4346"
                        z3="0.6042"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.4920"
                        y3="-2.3307"
                        z3="-0.9139"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.1034"
                        y3="-2.9484"
                        z3="0.6925"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.3219"
                        y3="-0.4605"
                        z3="-2.1436"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.5877"
                        y3="1.1759"
                        z3="-1.5488"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.0164"
                        y3="0.6747"
                        z3="-2.0652"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.0444"
                        y3="-1.5947"
                        z3="-2.0838"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.7851"
                        y3="-2.6340"
                        z3="-0.8797"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.1965"
                        y3="1.4350"
                        z3="1.7159"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.9034"
                        y3="2.7264"
                        z3="0.5592"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.2327"
                        y3="0.6891"
                        z3="-2.4368"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.2736"
                        y3="2.3027"
                        z3="-1.7227"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.7744"
                        y3="1.4755"
                        z3="-2.1241"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.2483"
                        y3="2.6232"
                        z3="1.3295"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.1555"
                        y3="2.4025"
                        z3="-0.4274"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.5581"
                        y3="-1.4772"
                        z3="0.0914"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.7959"
                        y3="-1.2151"
                        z3="1.2194"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.2520"
                        y3="1.6471"
                        z3="-0.7573"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-8.7350"
                        y3="0.1725"
                        z3="0.5363"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-8.3031"
                        y3="2.2547"
                        z3="-0.7787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <formula concise="C 25 H 31 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2723999999997</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/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,28,26,18,14,13,15,21,11,19,10,29,22,27,25,16,23,7,5,8,12,24,9,6,4,2,3,1/CRV:3.3,4.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,26.2,27.1,28.1/rA:60OO1O1N2CCCCCCCCCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s8s10;s1s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s1s3;s24;s25;s4s25;s26;s4s28;s5;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28633.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=000101826.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000101826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="60">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="64">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 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 26 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">12 24 23 24 27 29 6 7 13 30 10 12 17 8 14 31 9 11 32 16 19 20 11 33 34 35 36 15 37 15 38 39 18 40 41 42 43 18 22 44 45 46 47 48 21 49 50 51 52 53 23 54 55 23 56 25 26 27 28 57 58 29 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4143 1.365 1.2293 1.2212 1.3519 1.352 1.5408 1.5318 1.5266 1.1032 1.5338 1.5407 1.55 1.5615 1.5337 1.0955 1.5775 1.5542 1.1025 1.5342 1.5567 1.5456 1.5395 1.0977 1.0966 1.0944 1.0955 1.5413 1.0992 1.5395 1.0948 1.0957 1.5232 1.0963 1.0978 1.0959 1.0957 1.5106 1.3436 1.0946 1.0963 1.093 1.0969 1.0971 1.5206 1.0991 1.0965 1.0945 1.095 1.0964 1.5055 1.0956 1.0945 1.4807 1.0849 1.4847 1.3743 1.3693 1.3904 1.0855 1.0841 1.3855 1.0839 1.085</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">12 27 6 6 6 7 7 13 5 5 5 10 10 12 5 5 5 8 8 14 7 7 7 9 9 11 8 8 8 16 16 19 6 6 6 11 11 33 8 8 8 10 10 35 1 1 1 6 6 15 5 5 5 15 15 38 7 7 7 18 18 40 12 12 12 13 13 42 9 9 18 6 6 6 44 44 45 14 14 14 16 16 47 9 9 9 21 21 49 9 9 9 51 51 52 19 19 19 23 23 54 16 16 23 2 2 21 1 1 3 24 24 26 25 25 28 4 4 25 26 26 29 4 4 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">24 29 7 13 30 13 30 30 10 12 17 12 17 17 8 14 31 14 31 31 9 11 32 11 32 32 16 19 20 19 20 20 11 33 34 33 34 34 10 35 36 35 36 36 6 15 37 15 37 37 15 38 39 38 39 39 18 40 41 40 41 41 13 42 43 42 43 43 18 22 22 44 45 46 45 46 46 16 47 48 47 48 48 21 49 50 49 50 50 51 52 53 52 53 53 23 54 55 54 55 55 23 56 56 21 22 22 3 25 25 26 27 27 28 57 57 25 58 58 29 59 59 28 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="125">116.3217 116.3673 112.6923 103.4795 108.3686 119.1658 106.6838 105.9151 108.0219 99.3684 114.6683 114.728 109.5194 110.3451 108.7752 111.3985 109.1753 110.0872 109.7544 107.6315 112.8319 111.9095 105.7064 113.9048 106.3105 105.3616 109.5141 108.2913 111.9719 109.9869 108.1707 108.8965 111.5249 110.079 110.6506 108.4508 109.6701 106.3067 113.5914 110.2812 109.9419 108.9313 107.5288 106.2724 113.0062 111.7742 108.7208 104.0223 109.6474 109.5729 104.0235 112.0073 111.4753 111.3314 110.4083 107.6291 111.1822 110.1632 110.1642 108.6969 109.6845 106.8414 106.2297 112.6745 110.5642 110.3815 109.7698 107.2336 116.6813 123.9928 119.3155 112.4407 110.5572 112.8057 107.0126 106.8326 106.8443 112.1019 109.5393 108.6125 108.9094 111.2919 106.2066 113.6435 109.4261 110.7194 107.9249 108.4216 106.4174 112.2873 111.6199 111.5266 107.4417 106.7868 106.8667 110.3792 109.1095 111.8684 108.503 108.7778 108.1185 121.4044 121.885 116.6224 121.8506 119.8791 118.1559 125.7044 111.03 123.2656 119.8868 119.9069 120.2063 118.5855 122.1089 119.3056 122.8881 113.2611 123.8508 117.9134 121.0185 121.0681 124.0395 115.1709 120.7896</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="208">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 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="208">24 24 24 12 12 29 29 27 27 7 7 7 13 13 13 30 30 30 6 6 6 13 13 13 30 30 30 6 6 6 7 7 7 30 30 30 5 5 5 12 12 12 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 31 31 31 5 5 5 8 8 8 31 31 31 7 7 7 11 11 11 32 32 32 7 7 7 9 9 9 32 32 32 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 33 33 33 34 34 34 1 1 1 6 6 6 37 37 37 5 5 5 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 9 9 9 22 22 22 9 9 18 18 9 9 9 49 49 49 50 50 50 19 19 54 54 55 55 16 16 56 56 1 1 3 3 24 24 27 27 24 24 26 26 25 25 57 57 26 26 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="208">1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="208">12 12 12 24 24 27 27 29 29 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="208">6 15 37 3 25 25 58 28 60 10 12 17 10 12 17 10 12 17 8 14 31 8 14 31 8 14 31 15 38 39 15 38 39 15 38 39 11 33 34 11 33 34 11 33 34 1 15 37 1 15 37 1 15 37 44 45 46 44 45 46 44 45 46 9 11 32 9 11 32 9 11 32 18 40 41 18 40 41 18 40 41 16 19 20 16 19 20 16 19 20 10 35 36 10 35 36 10 35 36 18 22 18 22 18 22 21 49 50 21 49 50 21 49 50 51 52 53 51 52 53 51 52 53 8 35 36 8 35 36 8 35 36 13 42 43 13 42 43 13 42 43 12 42 43 12 42 43 12 42 43 16 47 48 16 47 48 16 47 48 14 47 48 14 47 48 23 56 23 56 23 54 55 23 54 55 23 54 55 2 22 2 22 2 22 2 21 2 21 26 27 26 27 28 57 28 57 4 58 4 58 29 59 29 59 4 60 4 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="208">177.1145 60.1737 -60.9083 -0.0003 -179.9377 0.0111 -179.9921 -0.0118 179.9946 -62.5741 177.458 59.8426 167.3783 47.4104 -70.205 55.2482 -64.7197 177.6649 59.8892 -178.589 -59.8578 -178.5965 -57.0748 61.6565 -58.9205 62.6012 -178.6675 -34.7365 -155.0912 84.2428 -160.758 78.8874 -41.7786 79.1747 -41.1799 -161.846 56.7982 -63.6264 179.1646 166.5712 46.1466 -71.0624 -68.7222 170.8532 53.6442 -163.1273 -41.6995 75.4171 81.9624 -156.6098 -39.4932 -42.3083 79.1195 -163.7639 61.4623 -179.002 -59.4368 -176.9351 -57.3994 62.1657 -49.7209 69.8148 -170.62 178.2465 -51.7208 62.4657 55.9276 -174.0398 -59.8533 -62.3672 67.6654 -178.1481 -178.6003 60.8337 -56.788 -57.8447 -178.4107 63.9676 61.749 -58.817 -176.4387 -49.2349 -169.174 70.7486 -178.2454 61.8155 -58.262 66.1843 -53.7548 -173.8323 49.5859 -73.0163 170.1209 179.0612 56.459 -60.4038 -64.8129 172.5849 55.7221 47.3417 -133.8447 166.2371 -14.9492 -74.9416 103.872 164.4408 43.7338 -73.2549 44.7983 -75.9087 167.1025 -73.5767 165.7163 48.7276 -52.318 68.4053 -172.1333 68.4476 -170.8291 -51.3677 -172.0415 -51.3182 68.1432 -52.4374 70.906 -174.3234 68.9381 -167.7185 -52.9479 -175.3657 -52.0222 62.7484 143.5732 22.5943 -97.3841 21.328 -99.6509 140.3707 -95.8404 143.1808 23.2023 8.1452 130.5881 -111.4174 128.9543 -108.6028 9.3918 -111.5606 10.8823 128.8769 55.0767 -65.9388 178.4653 176.5036 55.4881 -60.1078 -67.0144 171.9701 56.3742 -51.209 70.1692 -173.0782 129.9191 -108.7027 8.0499 -4.3353 179.1971 174.449 -2.0186 -55.1182 -174.2615 66.1547 66.4291 -52.7142 -172.298 -178.6836 62.1732 -57.4107 -148.6423 35.2529 -29.1314 154.7638 88.2656 -87.8392 177.6325 -6.1833 -5.7224 170.4618 179.9412 -0.0658 0.0019 179.995 179.9974 -0.0048 0.0044 -179.9979 179.9991 0.0027 -0.0078 179.9957 -0.0048 -179.9967 179.9974 0.0055 0.0089 -179.9978 -179.9992 -0.0059</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 27966 NPrTT= 141417 LenC2= 22294 LenP2D= 68119.</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= 352 RedAO= T EigKep= 6.68D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 11 out of a maximum of 360</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00221 0.00227 0.00260 0.00352 0.00450 0.00483 0.00537 0.00632 0.00777 0.00823 0.00954 0.01160 0.01183 0.01393 0.01583 0.01963 0.01973 0.02117 0.02170 0.02245 0.02274 0.02293 0.02321 0.02333 0.02342 0.02432 0.02454 0.02726 0.02798 0.03270 0.03320 0.03434 0.03548 0.03923 0.04022 0.04171 0.04258 0.04381 0.04579 0.04632 0.04664 0.04755 0.04791 0.04879 0.04955 0.04993 0.05114 0.05217 0.05256 0.05309 0.05415 0.05467 0.05549 0.05560 0.05580 0.05714 0.05827 0.06013 0.06020 0.06047 0.06338 0.06938 0.07061 0.07157 0.07268 0.07435 0.07891 0.08017 0.08114 0.08150 0.08416 0.08570 0.08681 0.09400 0.09421 0.09972 0.10889 0.11375 0.11584 0.11684 0.12476 0.13657 0.13871 0.14374 0.14858 0.15664 0.15957 0.15997 0.15998 0.16000 0.16000 0.16001 0.16002 0.16013 0.16038 0.16047 0.16721 0.17912 0.18901 0.19315 0.19918 0.21368 0.21519 0.22037 0.22328 0.23190 0.23274 0.23512 0.24586 0.24874 0.25002 0.25260 0.26007 0.26092 0.26176 0.26710 0.26924 0.27183 0.27598 0.27733 0.27890 0.28567 0.28784 0.28978 0.29152 0.29244 0.29432 0.29516 0.30434 0.31292 0.32665 0.33359 0.33450 0.33765 0.33790 0.33829 0.33933 0.33956 0.34002 0.34025 0.34065 0.34077 0.34095 0.34101 0.34118 0.34147 0.34155 0.34180 0.34186 0.34194 0.34228 0.34249 0.34275 0.34299 0.34320 0.34376 0.34749 0.35026 0.35348 0.35412 0.35454 0.35509 0.35904 0.38565 0.44331 0.46044 0.47737 0.50847 0.53315 0.53566 0.53821 0.55223 0.86481 0.93483</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06917353D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00042460 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="397">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 R60 R61 R62 R63 R64 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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 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 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="397">2.82005 2.63151 2.39941 2.37529 2.57856 2.58520 2.95355 2.91358 2.93630 2.10872 2.92078 2.92661 2.93228 2.95698 2.91915 2.09908 2.99577 2.94271 2.10862 2.91083 2.95161 2.95337 2.93341 2.09841 2.09273 2.09079 2.08888 2.94692 2.09160 2.96423 2.08576 2.09071 2.92333 2.09114 2.09701 2.08790 2.08310 2.86811 2.59371 2.08606 2.08583 2.08364 2.10014 2.08856 2.91486 2.09598 2.08926 2.08629 2.08695 2.08749 2.88656 2.08685 2.09650 2.78978 2.07516 2.82187 2.67962 2.68402 2.66276 2.06895 2.06698 2.67503 2.06756 2.07114 2.03685 2.04735 1.97745 1.81864 1.84984 2.08847 1.85149 1.86272 1.88752 1.71775 1.97912 2.01529 1.93561 1.92025 1.89724 1.94384 1.90148 1.92127 1.91305 1.88676 1.98146 1.95998 1.83768 1.96969 1.83962 1.86156 1.89962 1.89368 1.95268 1.91754 1.88528 1.91496 1.93654 1.90437 1.93534 1.90678 1.91202 1.86729 1.97838 1.91918 1.91206 1.90256 1.89173 1.85574 1.93179 1.96163 1.86719 1.84364 1.93411 1.92674 1.81451 1.95738 1.93357 1.95256 1.93679 1.87037 1.94428 1.92471 1.90544 1.90919 1.91046 1.86815 1.83418 1.91138 1.93309 1.94548 1.96629 1.87376 2.04358 2.14177 2.09731 1.95684 1.91421 1.95255 1.87494 1.87949 1.88264 1.96374 1.88691 1.93368 1.89730 1.91913 1.85947 1.99027 1.89179 1.91272 1.89280 1.90555 1.86661 1.95726 1.93589 1.93127 1.88332 1.87413 1.87888 1.94753 1.94684 1.92975 1.89799 1.87856 1.85973 2.16602 2.10020 2.01579 2.13220 2.12599 2.02396 2.15799 1.95223 2.17295 2.07147 2.14424 2.06748 2.07462 2.07719 2.13137 2.15158 2.03261 2.09900 2.07015 2.11479 2.09825 2.15519 2.01859 2.10940 -2.76148 1.46492 -0.65262 -0.01342 3.12522 -0.00055 3.13997 -0.00085 3.14090 -1.06811 3.11379 1.08610 2.91712 0.81583 -1.21186 0.95510 -1.14618 3.10931 1.01734 3.13706 -1.06651 -3.10955 -0.98984 1.08978 -1.00490 1.11481 -3.08875 -0.58581 -2.69844 1.49574 -2.81724 1.35331 -0.73569 1.36692 -0.74572 -2.83471 0.98786 -1.11390 3.11689 2.89155 0.78980 -1.26260 -1.19244 2.98899 0.93659 -2.86906 -0.74144 1.34548 1.41072 -2.74484 -0.65792 -0.79629 1.33133 -2.86493 1.00657 3.08790 -1.10704 3.13418 -1.06767 1.02057 -0.89785 1.18348 -3.01146 3.11739 -0.90515 1.11385 0.98392 -3.03862 -1.01961 -1.08919 1.17146 -3.09272 -3.08475 1.07505 -0.97280 -0.97909 -3.10248 1.13286 1.11006 -1.01333 -3.06118 -0.88022 -2.96632 1.20180 -3.13594 1.06113 -1.05393 1.12217 -0.96394 -3.07901 0.89658 -1.23785 3.01184 -3.11988 1.02887 -1.00462 -1.10794 3.04082 1.00733 0.83326 -2.34301 2.90445 -0.27182 -1.29033 1.81658 2.85949 0.74950 -1.28183 0.78464 -1.32534 2.92651 -1.28556 2.88764 0.85631 -0.98551 1.12152 -3.07762 1.10494 -3.07122 -0.98718 -3.08822 -0.98119 1.10285 -0.94045 1.20319 -3.06711 1.15987 -2.97967 -0.96679 -3.08304 -0.93939 1.07349 2.50974 0.41799 -1.64530 0.40146 -1.69030 2.52960 -1.69032 2.50110 0.43782 0.11443 2.18338 -1.99198 2.23029 -1.98394 0.12389 -1.96492 0.10403 2.21186 0.92390 -1.17149 3.08019 3.05627 0.96088 -1.07062 -1.18510 3.00269 0.97119 -0.87804 1.21134 -3.04241 2.29730 -1.89651 0.13293 -0.08668 3.10933 3.01920 -0.06797 -0.95275 -3.07955 1.13750 1.15667 -0.97013 -3.03627 -3.09853 1.05785 -1.00828 -2.61604 0.57376 -0.46127 2.72853 1.54695 -1.54644 3.12042 -0.06920 -0.07321 3.02036 -3.14010 0.00026 -0.00149 3.13887 3.13939 -0.00129 -0.00102 3.14148 -3.13887 0.00383 0.00148 -3.13900 -0.00026 -3.14137 3.14040 -0.00071 0.00126 -3.14050 -3.14081 0.00062</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">0.000097 0.000012 0.002739 0.000425</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">-1.397434e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 26 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">12 24 23 24 27 29 6 7 13 30 10 12 17 8 14 31 9 11 32 16 19 20 11 33 34 35 36 15 37 15 38 39 18 40 41 42 43 18 22 44 45 46 47 48 21 49 50 51 52 53 23 54 55 23 56 25 26 27 28 57 58 29 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4925 1.3925 1.2697 1.2569 1.3646 1.368 1.5629 1.5418 1.5539 1.1159 1.5457 1.5486 1.5517 1.5648 1.5447 1.1108 1.5853 1.5572 1.1158 1.5403 1.5619 1.5628 1.5523 1.1104 1.1074 1.1064 1.1054 1.5594 1.1068 1.5687 1.1038 1.1064 1.547 1.1066 1.1097 1.1049 1.1023 1.5178 1.3725 1.1039 1.1038 1.1026 1.1114 1.1052 1.5425 1.1092 1.1056 1.104 1.1044 1.1047 1.5275 1.1043 1.1094 1.4764 1.0981 1.4934 1.418 1.4203 1.4091 1.0948 1.0938 1.4156 1.0941 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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="125">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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">12 27 6 6 6 7 7 13 5 5 5 10 10 12 5 5 5 8 8 14 7 7 7 9 9 11 8 8 8 16 16 19 6 6 6 11 11 33 8 8 8 10 10 35 1 1 1 6 6 15 5 5 5 15 15 38 7 7 7 18 18 40 12 12 12 13 13 42 9 9 18 6 6 6 44 44 45 14 14 14 16 16 47 9 9 9 21 21 49 9 9 9 51 51 52 19 19 19 23 23 54 16 16 23 2 2 21 1 1 3 24 24 26 25 25 28 4 4 25 26 26 29 4 4 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">24 29 7 13 30 13 30 30 10 12 17 12 17 17 8 14 31 14 31 31 9 11 32 11 32 32 16 19 20 19 20 20 11 33 34 33 34 34 10 35 36 35 36 36 6 15 37 15 37 37 15 38 39 38 39 39 18 40 41 40 41 41 13 42 43 42 43 43 18 22 22 44 45 46 45 46 46 16 47 48 47 48 48 21 49 50 49 50 50 51 52 53 52 53 53 23 54 55 54 55 55 23 56 56 21 22 22 3 25 25 26 27 27 28 57 57 25 58 58 29 59 59 28 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="125">116.6895 117.3025 113.2972 104.2023 105.9897 119.6613 106.0792 106.7268 108.1526 98.4145 113.3963 115.468 110.9061 110.0159 108.7059 111.3709 108.9471 110.0802 109.6087 108.1057 113.5271 112.3022 105.295 112.8512 105.4011 106.6594 108.842 108.4955 111.8846 109.8666 108.0241 109.7125 110.9662 109.1094 110.8863 109.2436 109.5525 106.9857 113.3544 109.9623 109.551 109.0127 108.3848 106.3233 110.676 112.3889 106.9725 105.6386 110.8245 110.4019 103.958 112.1513 110.7872 111.8713 110.973 107.166 111.4032 110.2772 109.1724 109.39 109.4585 107.0358 105.0878 109.5117 110.7642 111.4677 112.6582 107.3598 117.0877 122.716 120.1666 112.1205 109.6755 111.8751 107.4238 107.6843 107.8681 112.516 108.1168 110.7902 108.7046 109.9557 106.5389 114.0371 108.3947 109.5856 108.4471 109.1811 106.9495 112.151 110.9177 110.6539 107.9031 107.3764 107.6499 111.5869 111.5412 110.57 108.7422 107.6362 106.5565 124.1056 120.3372 115.49 122.1684 121.8105 115.9621 123.6462 111.8517 124.5018 118.6855 122.8551 118.4593 118.8675 119.0238 122.1087 123.2763 116.4566 120.267 118.6101 121.1638 120.2261 123.4842 115.656 120.8598</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="207">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 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="207">24 24 24 12 12 29 29 27 27 7 7 7 13 13 13 30 30 30 6 6 6 13 13 13 30 30 30 6 6 6 7 7 7 30 30 30 5 5 5 12 12 12 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 31 31 31 5 5 5 8 8 8 31 31 31 7 7 7 11 11 11 32 32 32 7 7 7 9 9 9 32 32 32 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 33 33 33 34 34 34 1 1 1 6 6 6 37 37 37 5 5 5 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 9 9 9 22 22 22 9 9 18 18 9 9 9 49 49 49 50 50 50 19 19 54 54 55 55 16 16 56 56 1 1 3 3 24 24 27 27 24 24 26 26 25 25 57 57 26 26 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="207">1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="207">12 12 12 24 24 27 27 29 29 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="207">6 15 37 3 25 25 58 28 60 10 12 17 10 12 17 10 12 17 8 14 31 8 14 31 8 14 31 15 38 39 15 38 39 15 38 39 11 33 34 11 33 34 11 33 34 1 15 37 1 15 37 1 15 37 44 45 46 44 45 46 44 45 46 9 11 32 9 11 32 9 11 32 18 40 41 18 40 41 18 40 41 16 19 20 16 19 20 16 19 20 10 35 36 10 35 36 10 35 36 18 22 18 22 18 22 21 49 50 21 49 50 21 49 50 51 52 53 51 52 53 51 52 53 8 35 36 8 35 36 8 35 36 13 42 43 13 42 43 13 42 43 12 42 43 12 42 43 12 42 43 16 47 48 16 47 48 16 47 48 14 47 48 14 47 48 23 56 23 56 23 54 55 23 54 55 23 54 55 2 22 2 22 2 22 2 21 2 21 26 27 26 27 28 57 28 57 4 58 4 58 29 59 29 59 4 60 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="207">-158.2608 83.8944 -37.4325 -0.7558 179.0724 -0.0319 179.9079 -0.0492 179.9594 -61.1904 178.415 62.247 167.145 46.7503 -69.4177 54.7275 -65.6672 178.1648 58.2949 179.7442 -61.1012 -178.1569 -56.7076 62.447 -57.5699 63.8794 -176.966 -33.5699 -154.6096 85.6951 -161.4214 77.5388 -42.1565 78.3162 -42.7236 -162.4188 56.5799 -63.8377 178.5736 165.6504 45.2329 -72.3559 -68.3502 171.2322 53.6435 -164.3851 -42.4874 77.1019 80.825 -157.2773 -37.6881 -45.6278 76.27 -164.1408 57.705 176.9544 -63.3959 179.6194 -61.1311 58.5185 -51.4003 67.8492 -172.5011 178.6131 -51.865 63.8193 56.3774 -174.1006 -58.4163 -62.405 67.1169 -177.1988 -176.7392 61.5952 -55.7355 -56.0936 -177.7592 64.9101 63.6059 -58.0598 -175.3905 -50.4393 -169.9627 68.8619 -179.6831 60.7934 -60.3819 64.2913 -55.2321 -176.4075 51.3543 -70.947 172.5459 -178.7749 58.9237 -57.5834 -63.5024 174.1963 57.6892 47.7419 -134.2372 166.4082 -15.571 -73.9401 104.0807 163.8338 42.9398 -73.4462 44.9543 -75.9397 167.6743 -73.6621 165.4439 49.0579 -56.4895 64.2356 -176.3605 63.2927 -175.9822 -56.5783 -176.9584 -56.2333 63.1707 -53.8562 68.9713 -175.7014 66.4818 -170.6907 -55.3634 -176.6246 -53.7971 61.5302 143.793 23.9473 -94.2747 23.0049 -96.8407 144.9372 -96.8627 143.2917 25.0696 6.5584 125.0957 -114.1341 127.7855 -113.6772 7.093 -112.5798 5.9575 126.7277 52.9256 -67.1331 176.4695 175.1049 55.0461 -61.3512 -67.9107 172.0306 55.6332 -50.298 69.4203 -174.3053 131.628 -108.6537 7.6207 -4.9744 178.1432 172.9875 -3.8949 -54.5817 -176.4305 65.1868 66.2831 -55.5657 -173.9484 -177.5223 60.6289 -57.7538 -149.8846 32.8617 -26.4335 156.3129 88.6303 -88.6233 178.7834 -3.9522 -4.1974 173.067 -179.9185 0.01 -0.092 179.8365 179.8729 -0.0754 -0.0588 179.9929 -179.8428 0.2195 0.0859 -179.8518 -0.015 -179.9873 179.9316 -0.0407 0.0728 -179.9362 -179.9547</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="207">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.0373"
                                 y3="-0.1144"
                                 z3="0.2165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="7.7477" y3="0.5617" z3="1.1402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.2601"
                                 y3="-1.7271"
                                 z3="1.3137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.2527"
                                 y3="2.0389"
                                 z3="-0.8243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4146"
                                 y3="-1.2733"
                                 z3="0.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5905"
                                 y3="-0.1122"
                                 z3="-0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7856"
                                 y3="-0.9347"
                                 z3="-0.5525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3683" y3="0.3019" z3="0.2022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.8056"
                                 y3="0.7076"
                                 z3="-0.3058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0472"
                                 y3="1.0747"
                                 z3="0.7208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3591"
                                 y3="1.4831"
                                 z3="0.2459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8332"
                                 y3="-0.7894"
                                 z3="0.5245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3568"
                                 y3="-2.4722"
                                 z3="-0.5052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7511"
                                 y3="-2.1214"
                                 z3="-0.4434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.8091"
                                 y3="-2.2133"
                                 z3="-0.0649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.7032"
                                 y3="-0.5358"
                                 z3="-0.3506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.8806"
                                 y3="0.3382"
                                 z3="-1.5390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.1228"
                                 y3="-1.7682"
                                 z3="-1.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3959"
                                 y3="1.7546"
                                 z3="0.6834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7655"
                                 y3="1.3244"
                                 z3="-1.7224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.8962"
                                 y3="1.9540"
                                 z3="0.5367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.9575"
                                 y3="-0.5745"
                                 z3="0.1295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.6153"
                                 y3="0.6379"
                                 z3="0.6680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.1878"
                                 y3="-0.6909"
                                 z3="0.6716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.3754"
                                 y3="0.1107"
                                 z3="0.2827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.6328"
                                 y3="-0.3067"
                                 z3="0.6479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.2146"
                                 y3="1.2635"
                                 z3="-0.4385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.7259"
                                 y3="0.4647"
                                 z3="0.2694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.4846"
                                 y3="1.6182"
                                 z3="-0.4592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.5755"
                                 y3="-1.4797"
                                 z3="1.1125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.6691"
                                 y3="-0.6984"
                                 z3="-1.6158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.4892"
                                 y3="-0.0179"
                                 z3="1.2504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.0078"
                                 y3="0.8140"
                                 z3="1.7857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.7251"
                                 y3="1.9337"
                                 z3="0.6487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.2790"
                                 y3="1.9503"
                                 z3="-0.7405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.7238"
                                 y3="2.2612"
                                 z3="0.9254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.7275"
                                 y3="-0.8414"
                                 z3="1.6174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.0184"
                                 y3="-3.4190"
                                 z3="-0.1034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.2927"
                                 y3="-2.5267"
                                 z3="-1.5977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.3565"
                                 y3="-2.9817"
                                 z3="-0.9966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.8489"
                                 y3="-2.4346"
                                 z3="0.6042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.4920"
                                 y3="-2.3307"
                                 z3="-0.9139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.1034"
                                 y3="-2.9484"
                                 z3="0.6925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.3219"
                                 y3="-0.4605"
                                 z3="-2.1436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.5877"
                                 y3="1.1759"
                                 z3="-1.5488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.0164"
                                 y3="0.6747"
                                 z3="-2.0652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.0444"
                                 y3="-1.5947"
                                 z3="-2.0838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.7851"
                                 y3="-2.6340"
                                 z3="-0.8797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.1965"
                                 y3="1.4350"
                                 z3="1.7159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.9034"
                                 y3="2.7264"
                                 z3="0.5592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.2327"
                                 y3="0.6891"
                                 z3="-2.4368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.2736"
                                 y3="2.3027"
                                 z3="-1.7227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.7744"
                                 y3="1.4755"
                                 z3="-2.1241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.2483"
                                 y3="2.6232"
                                 z3="1.3295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.1555"
                                 y3="2.4025"
                                 z3="-0.4274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.5581"
                                 y3="-1.4772"
                                 z3="0.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.7959"
                                 y3="-1.2151"
                                 z3="1.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.2520"
                                 y3="1.6471"
                                 z3="-0.7573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-8.7350"
                                 y3="0.1725"
                                 z3="0.5363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-8.3031"
                                 y3="2.2547"
                                 z3="-0.7787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 31 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2723999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,28,26,18,14,13,15,21,11,19,10,29,22,27,25,16,23,7,5,8,12,24,9,6,4,2,3,1/CRV:3.3,4.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,26.2,27.1,28.1/rA:60OO1O1N2CCCCCCCCCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s8s10;s1s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s1s3;s24;s25;s4s25;s26;s4s28;s5;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5260642 0.0615179 0.0581937</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-9.96989 -9.95831 -9.94600 -9.94349 -9.93446 -9.93314 -9.92760 -9.92610 -9.92438 -9.91456 -9.90844 -9.90276 -9.90194 -9.90068 -9.89803 -9.89642 -9.89515 -9.89435 -9.89416 -9.89358 -9.89275 -9.89125 -9.89047 -9.88566 -1.04431 -0.96395 -0.95284 -0.89070 -0.80787 -0.79028 -0.76604 -0.74119 -0.73233 -0.72564 -0.70635 -0.69003 -0.67250 -0.66096 -0.64554 -0.62535 -0.61029 -0.60277 -0.59095 -0.57836 -0.56478 -0.55455 -0.54229 -0.51964 -0.51178 -0.49924 -0.49143 -0.48805 -0.46556 -0.45542 -0.45192 -0.44665 -0.44002 -0.42969 -0.42651 -0.42029 -0.41358 -0.40907 -0.40650 -0.39930 -0.39555 -0.38927 -0.37992 -0.37950 -0.37251 -0.37081 -0.36981 -0.36764 -0.35888 -0.35214 -0.34895 -0.34552 -0.34262 -0.33999 -0.33831 -0.33446 -0.32303 -0.31895 -0.31480 -0.31279 -0.30893 -0.30080 -0.29774 -0.29699 -0.28891 -0.28212 -0.27751 -0.27594 -0.27474 -0.26465 -0.25635 -0.25609 -0.24912 -0.24046 -0.22952 -0.21043 -0.18352</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.09393 -0.07573 -0.06884 -0.00751 0.02184 0.05546 0.06267 0.06719 0.07434 0.07839 0.09043 0.09191 0.09615 0.09732 0.09900 0.10228 0.10844 0.11264 0.11681 0.12057 0.12421 0.12592 0.12665 0.13243 0.13426 0.13732 0.13847 0.13930 0.14164 0.14914 0.14957 0.15485 0.15999 0.16571 0.16609 0.17115 0.17406 0.17809 0.18046 0.18319 0.18610 0.19059 0.19491 0.19838 0.20054 0.20534 0.20640 0.21299 0.21775 0.21910 0.22246 0.22833 0.23096 0.23735 0.23938 0.24317 0.24535 0.25057 0.25266 0.25408 0.25685 0.26710 0.27056 0.27563 0.27657 0.28456 0.28658 0.29333 0.29576 0.29725 0.30149 0.30801 0.30867 0.31544 0.32552 0.32824 0.33022 0.33757 0.34059 0.34092 0.34398 0.34576 0.35047 0.35794 0.36429 0.37123 0.37298 0.37711 0.38125 0.38662 0.38808 0.39301 0.40277 0.40399 0.40698 0.41355 0.42302 0.42686 0.43148 0.43595 0.43875 0.44246 0.44999 0.45281 0.46082 0.46410 0.46491 0.47645 0.47839 0.48136 0.48590 0.49979 0.50806 0.51719 0.52499 0.52555 0.53469 0.53849 0.54622 0.55240 0.56202 0.56680 0.57236 0.57896 0.58570 0.59190 0.59434 0.60261 0.61008 0.62315 0.62562 0.63122 0.63637 0.64238 0.64688 0.65107 0.65813 0.66245 0.67411 0.68326 0.70412 0.71138 0.73175 0.76276 0.77584 0.78840 0.79006 0.80701 0.82446 0.83479 0.84116 0.85068 0.86303 0.87543 0.88284 0.88760 0.89532 0.89834 0.90943 0.91577 0.93733 0.94429 0.95363 0.95664 0.96022 0.96961 0.98445 0.98827 0.98982 1.01385 1.01550 1.02094 1.03250 1.04387 1.05068 1.06147 1.07759 1.08252 1.09633 1.11074 1.12062 1.12883 1.13237 1.13845 1.14378 1.14799 1.15984 1.17273 1.17954 1.18087 1.19766 1.21528 1.23094 1.23435 1.24814 1.27531 1.27586 1.28414 1.31504 1.32667 1.33027 1.34042 1.34410 1.35773 1.38158 1.39493 1.40839 1.45022 1.47678 1.47877 1.50181 1.55668 1.64469 1.65001 1.68890 1.71113 1.88974 22.30926 22.39245 22.46286 22.48674 22.53867 22.55662 22.59544 22.59930 22.60180 22.60767 22.62071 22.64186 22.64458 22.65597 22.65990 22.68155 22.68811 22.69661 22.71330 22.72348 22.74480 22.74973 22.75945 22.77174 22.79765 31.51291 41.53960 41.57313 41.58168</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0217 -0.8072 -1.5810</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3960</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-212.1935 -174.1247 -174.6710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1119 -17.2467 4.7409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.1971 12.8717 12.3254 2.1119 -17.2467 4.7409</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-798.9414 -12.2779 15.7753 57.8959 -45.1764 -77.4502 -2.2525 -2.8404 5.9983 -23.1094</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22841.0456 -2195.2321 -885.1008 -226.2729 -1167.2944 42.4081 30.4484 10.5116 17.5143 -3895.4446 -3832.0808 -521.9019 44.2844 -3.2449 10.1131</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"
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                                 x3="-3.092635"
                                 y3="-0.269225"
                                 z3="-0.005299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.763279"
                                 y3="0.75826"
                                 z3="1.410463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.185799"
                                 y3="-1.361465"
                                 z3="1.746941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.452274"
                                 y3="1.912359"
                                 z3="-1.081107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.448413"
                                 y3="-1.390652"
                                 z3="-0.116182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.601799"
                                 y3="-0.239284"
                                 z3="-0.235345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.84444"
                                 y3="-0.999319"
                                 z3="-0.640689">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.246534"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
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                                 y3="0.726744"
                                 z3="-0.26644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
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                                 z3="0.616136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.308629"
                                 y3="1.404145"
                                 z3="0.171229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.831321"
                                 y3="-0.995042"
                                 z3="0.326218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.276221"
                                 y3="-2.630555"
                                 z3="-0.70955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.847284"
                                 y3="-2.165363"
                                 z3="-0.496189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.778669"
                                 y3="-2.416688"
                                 z3="-0.312506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.74906"
                                 y3="-0.486135"
                                 z3="-0.254461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.87127"
                                 y3="0.199855"
                                 z3="-1.69901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.267114"
                                 y3="-1.747957"
                                 z3="-0.946689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.29007"
                                 y3="1.794921"
                                 z3="0.76219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.811758"
                                 y3="1.336153"
                                 z3="-1.705506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.808278"
                                 y3="2.063316"
                                 z3="0.713661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.99811"
                                 y3="-0.444867"
                                 z3="0.312948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.612271"
                                 y3="0.774493"
                                 z3="0.874724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.199835"
                                 y3="-0.542169"
                                 z3="0.793845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.392798"
                                 y3="0.256407"
                                 z3="0.382322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.603174"
                                 y3="0.092206"
                                 z3="1.102489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.368472"
                                 y3="1.176129"
                                 z3="-0.699737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.730457"
                                 y3="0.845808"
                                 z3="0.719172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.609394"
                                 y3="1.739295"
                                 z3="-0.372119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.571332"
                                 y3="-1.582747"
                                 z3="0.976152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.765934"
                                 y3="-0.743111"
                                 z3="-1.718674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.451904"
                                 y3="-0.102759"
                                 z3="1.214564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.077226"
                                 y3="0.648494"
                                 z3="1.683673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.80944"
                                 y3="1.806805"
                                 z3="0.543403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.241986"
                                 y3="1.86232"
                                 z3="-0.833638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.650698"
                                 y3="2.202729"
                                 z3="0.854739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.779609"
                                 y3="-1.065613"
                                 z3="1.429585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.124131"
                                 y3="-3.57787"
                                 z3="-0.308815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.158286"
                                 y3="-2.665372"
                                 z3="-1.809053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.513083"
                                 y3="-3.034876"
                                 z3="-1.093546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.876791"
                                 y3="-2.491389"
                                 z3="0.564135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.439248"
                                 y3="-2.448287"
                                 z3="-1.197598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.142855"
                                 y3="-3.177649"
                                 z3="0.397049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.21866"
                                 y3="-0.638693"
                                 z3="-2.327327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.658207"
                                 y3="0.973668"
                                 z3="-1.715954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.029615"
                                 y3="0.623055"
                                 z3="-2.173424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.242347"
                                 y3="-1.5659"
                                 z3="-2.042746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.988582"
                                 y3="-2.568538"
                                 z3="-0.780276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.027861"
                                 y3="1.445388"
                                 z3="1.781648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.747904"
                                 y3="2.744303"
                                 z3="0.597574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.420468"
                                 y3="0.630982"
                                 z3="-2.459501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.200069"
                                 y3="2.254599"
                                 z3="-1.749933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.840336"
                                 y3="1.603877"
                                 z3="-2.006613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.119341"
                                 y3="2.775927"
                                 z3="1.497877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.092907"
                                 y3="2.517886"
                                 z3="-0.257491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.631184"
                                 y3="-1.34206"
                                 z3="0.326271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.632331"
                                 y3="-0.614441"
                                 z3="1.938247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.451234"
                                 y3="1.324194"
                                 z3="-1.276919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-8.683009"
                                 y3="0.748931"
                                 z3="1.248654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-8.462266"
                                 y3="2.344141"
                                 z3="-0.700771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 31 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2723999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,28,26,18,14,13,15,21,11,19,10,29,22,27,25,16,23,7,5,8,12,24,9,6,4,2,3,1/CRV:3.3,4.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,26.2,27.1,28.1/rA:60OO1O1N2CCCCCCCCCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s8s10;s1s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s1s3;s24;s25;s4s25;s26;s4s28;s5;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4753956 0.0602932 0.0574306</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= 317 319 319 320 320 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 27966 NPrTT= 141417 LenC2= 22143 LenP2D= 67503.</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= 352 RedAO= T EigKep= 6.93D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 320 320 320 320 321 MxSgAt= 60 MxSgA2= 60.</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">-1249.42023041892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.97865180228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.441578616642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.66285264383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.315799158447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.79857552058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.135722876755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.94428321626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145707695680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.98829444605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044011229786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00785556512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019561119072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00963694279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001781377672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00980053775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163594960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00982797820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027440447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00973838996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089588242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00977383543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035445473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00975608029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017755141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00978323753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027157236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00978428905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001051520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00978440474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00978440592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00978440614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00978440609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000051</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">-1250.00978441</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.245513091127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.471074076749e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.194989145317e+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=      394606 IEndB=      394606 NGot=   939524096 MDV=   939270387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270387 LenY=   939146042</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">-1.58223945e+00 -3.17584081e-01 -6.21994038e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011240349 0.024090707 -0.009329853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054906971 -0.001105992 0.024572942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002319312 -0.042402899 0.028857911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001218750 0.010877879 -0.006578973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005596734 0.001051912 -0.008096495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003190652 0.013396347 0.002961678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002105631 -0.000030214 0.009601366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003393431 -0.000292515 -0.005594983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060903 0.005271543 0.006864885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001069661 0.001068579 0.000129322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988821 -0.001058476 -0.001506844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026678122 -0.017331073 -0.001091021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003478419 -0.006881847 -0.004768030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006345964 0.000661895 -0.003507458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784961 -0.017275933 0.005076306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022479434 -0.008481873 -0.009336551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000291342 -0.003635691 0.001260001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004187321 -0.000583046 0.002535358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005260591 -0.001025487 -0.003354672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000266164 0.000220617 -0.004441464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004717520 0.000681799 0.006164566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011206512 0.017438455 0.008740642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028243022 -0.010419547 -0.019492763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021026949 0.031383047 -0.016581153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034037563 -0.021539105 0.010006582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025732045 -0.016272009 0.012268400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004363775 0.036463065 -0.022730448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010862473 -0.008860868 0.006402110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009919300 0.017853758 -0.010115047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466648 0.002879638 0.007859026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001301422 0.002269865 -0.008798842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002771414 -0.004071195 0.006733824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000506492 -0.003956803 0.007752687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003727794 0.006160612 -0.000780584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069410 0.003017216 -0.007233031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004076897 0.004757552 0.003456785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000567236 -0.000094662 0.006552711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002687231 -0.005582815 0.000244525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002794750 -0.000523781 -0.006707873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003725159 -0.005450211 -0.002817333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199280 -0.001189326 0.007285488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005882675 0.002805237 -0.002408286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005129651 -0.001575919 0.001530218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002992651 -0.005337958 -0.002909144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004021779 0.003253790 0.002002935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006381018 0.001708482 -0.001276407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002392619 0.001410237 -0.008626142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007064703 -0.001695558 0.000507960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265252 -0.003385409 0.005398452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005439181 0.003867825 -0.001947981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003244772 -0.004181048 -0.004223070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003617547 0.005174126 0.001234537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005695317 0.000217382 -0.000961511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005747063 0.004477690 0.001569018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947285 0.003643064 -0.006970501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004691363 -0.005876354 0.000894351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004602067 -0.005920284 0.003251461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008121782 -0.003476278 0.001420484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006503713 -0.000997870 0.001185896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006607672 0.004409727 -0.002135966</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054906971</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010711143</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">-1250.03574034475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03577232928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031984526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03577234811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03577247555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03577262853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03577263416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03577263456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03577263457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03577263459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1250.03577263</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">1.243691383254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.393548099862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.157328197391e+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=      394606 IEndB=      394606 NGot=   939524096 MDV=   939270387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270387 LenY=   939146042</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="352">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-18.813694 -18.768743 -18.739168 -14.014768 -10.040304 -9.974994 -9.962955 -9.954877 -9.954045 -9.945642 -9.940854 -9.933901 -9.932999 -9.932210 -9.919802 -9.913620 -9.910579 -9.910116 -9.908671 -9.904669 -9.903959 -9.903426 -9.902763 -9.902443 -9.900612 -9.900028 -9.899935 -9.898181 -9.888332 -1.015995 -0.938972 -0.930871 -0.880525 -0.803323 -0.785402 -0.756711 -0.736784 -0.728619 -0.718043 -0.702490 -0.686843 -0.667010 -0.657470 -0.640317 -0.623606 -0.610439 -0.603789 -0.586380 -0.578583 -0.561410 -0.548430 -0.542052 -0.519644 -0.504278 -0.497763 -0.488267 -0.485115 -0.465340 -0.451632 -0.447700 -0.441779 -0.436139 -0.424650 -0.421065 -0.413321 -0.411062 -0.407388 -0.405152 -0.397513 -0.393864 -0.386427 -0.378617 -0.376010 -0.370131 -0.369207 -0.365577 -0.363127 -0.356584 -0.352414 -0.347578 -0.345368 -0.343382 -0.340938 -0.336409 -0.333161 -0.323182 -0.320136 -0.317750 -0.312307 -0.309643 -0.299907 -0.298990 -0.295637 -0.288587 -0.282844 -0.279962 -0.277305 -0.274216 -0.262803 -0.258899 -0.254606 -0.250346 -0.241396 -0.228228 -0.213846 -0.186367 -0.102955 -0.086037 -0.073947 -0.015618 0.016769 0.040446 0.058101 0.060992 0.069976 0.074082 0.082489 0.084016 0.090587 0.092370 0.093051 0.097662 0.102841 0.105394 0.111044 0.115212 0.118596 0.121148 0.124303 0.124959 0.125737 0.128633 0.130220 0.132250 0.134746 0.138408 0.142965 0.148945 0.152331 0.158789 0.161363 0.165402 0.166143 0.169757 0.171672 0.173045 0.179087 0.182245 0.186360 0.189280 0.195340 0.197247 0.200480 0.204752 0.209215 0.213951 0.215871 0.218804 0.223112 0.223729 0.228172 0.232256 0.236035 0.240171 0.243847 0.246893 0.247676 0.257395 0.263055 0.266067 0.269782 0.275527 0.278561 0.286765 0.291770 0.295633 0.297543 0.304002 0.305304 0.311737 0.317567 0.319957 0.330470 0.333138 0.334773 0.336039 0.338428 0.341750 0.345610 0.350728 0.355696 0.360054 0.365461 0.369350 0.374254 0.375930 0.381690 0.384519 0.387320 0.392882 0.399148 0.403892 0.412666 0.413632 0.417641 0.420129 0.422617 0.433121 0.434638 0.439303 0.444089 0.447005 0.453835 0.456601 0.462056 0.466415 0.476883 0.483829 0.491198 0.498754 0.510443 0.518069 0.520069 0.524520 0.533369 0.539923 0.549474 0.555922 0.559651 0.567435 0.573525 0.578045 0.587357 0.593244 0.601178 0.606452 0.614872 0.618783 0.620336 0.626748 0.634517 0.642084 0.653795 0.659216 0.668353 0.677024 0.707100 0.713502 0.727460 0.736874 0.757725 0.769314 0.783915 0.808222 0.819584 0.829949 0.837173 0.838977 0.858413 0.868121 0.875288 0.878260 0.890953 0.893750 0.900543 0.910507 0.927204 0.934735 0.939063 0.947419 0.949638 0.957660 0.962049 0.969314 0.979069 0.996925 1.009511 1.018181 1.021734 1.035299 1.041063 1.065097 1.066220 1.081852 1.083167 1.101840 1.112141 1.118644 1.123633 1.126163 1.129076 1.137481 1.147765 1.159041 1.166531 1.170024 1.187179 1.202535 1.207914 1.227177 1.237386 1.259621 1.261712 1.276435 1.294586 1.308153 1.320831 1.324050 1.333535 1.335787 1.351339 1.386418 1.401746 1.439814 1.460807 1.466606 1.482580 1.539890 1.632284 1.638565 1.703657 1.711562 1.844714 22.294285 22.381498 22.450911 22.474996 22.532740 22.545572 22.586546 22.590997 22.594045 22.602539 22.611082 22.630263 22.634760 22.637938 22.648368 22.670912 22.674758 22.684753 22.698335 22.708216 22.710635 22.734047 22.746414 22.760152 22.788140 31.502318 41.533603 41.565712 41.568442</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">29.114909 29.116953 29.117293 22.046536 15.956033 15.956563 15.958170 15.955884 15.954107 15.952955 15.954622 15.955056 15.954967 15.958304 15.957657 15.957955 15.955916 15.956803 15.956377 15.956883 15.956888 15.957104 15.952739 15.957337 15.955244 15.957345 15.956190 15.955737 15.955573 2.478741 2.798064 2.621068 1.830953 1.306206 1.378840 1.731325 1.426308 1.367272 1.653279 1.440259 1.503110 1.516316 1.497980 1.587069 1.362141 1.433629 1.651789 1.574130 1.410640 1.392225 1.559591 1.551807 1.429820 1.362246 1.236803 1.371343 1.302767 1.457659 1.172880 1.267354 1.277465 1.052430 1.129333 1.417164 1.217384 1.338003 1.469849 1.215594 1.291149 1.478897 1.200829 1.185998 1.281081 1.169758 1.359378 1.273059 1.157718 1.383468 1.238502 1.286740 1.337627 1.328618 1.339797 1.347655 1.454313 1.294340 1.682200 1.374418 1.415671 1.449030 1.343629 1.349960 1.382149 1.464970 1.403966 1.228682 1.296332 1.343553 1.768056 1.540181 1.561284 1.631208 2.379083 1.476472 1.929095 2.327888 1.797434 1.814241 1.597318 2.011166 1.641814 2.010688 1.129479 1.158379 1.149496 1.132738 1.896132 1.248228 1.128934 1.237878 1.187677 1.200533 1.158499 1.236256 1.102363 1.171128 1.275479 1.273269 1.344324 1.301541 1.207703 1.317791 1.293125 1.445942 1.162873 1.451402 1.294205 1.476558 1.180256 1.419425 1.325373 1.363870 1.161133 1.494291 1.349401 1.386055 1.417909 1.449930 1.238694 1.284144 1.458072 1.506233 1.557970 1.323712 1.334133 1.331202 1.370586 1.384004 1.476674 1.475957 1.563752 1.778700 1.522841 1.552309 1.422833 1.413608 1.439205 1.452149 1.650222 1.441837 1.557443 1.578636 1.607085 1.529083 1.575311 1.499027 1.489023 1.471970 1.646298 1.564996 1.600097 1.615225 1.722345 1.795997 1.869211 1.812157 1.782494 1.782981 1.746552 1.937041 1.772854 2.280996 2.174367 2.007936 1.980499 1.845576 2.356182 1.991794 2.146439 2.112266 1.948104 2.093255 2.267865 2.051215 2.205209 2.017718 1.951269 1.933280 2.596025 2.064243 2.342430 2.121879 2.399106 2.183130 1.992961 1.912581 2.064162 2.132699 2.070306 2.169800 2.227254 2.287546 2.466753 1.956569 2.396594 2.148988 2.328359 2.329421 2.127043 2.167936 2.728867 2.165280 2.024931 2.278615 2.137856 2.088861 2.050584 2.206113 2.420453 1.959344 2.219849 1.926732 2.123082 2.123759 2.037732 2.180802 2.204136 2.063949 2.527326 2.120990 2.447551 2.159324 2.481244 2.300439 2.402060 2.466718 2.551113 2.485957 2.611539 2.491651 2.871180 2.588953 2.639639 2.737645 2.739054 2.804268 2.927117 2.874476 2.959964 2.900266 3.013931 2.852302 2.938282 2.994822 2.918001 2.989931 3.052048 2.949914 2.930367 2.950211 2.905782 2.946986 2.949149 2.869415 2.914237 2.726116 2.749310 2.718817 2.818091 2.722628 2.681045 2.696922 2.713271 2.734953 2.785683 2.785821 2.863942 2.897478 2.686261 2.708913 2.847034 2.806962 2.866960 2.754463 2.822982 2.824940 2.923406 3.135583 2.862030 2.959973 2.937227 2.971416 2.879472 2.881615 3.385053 3.489651 3.102870 3.246736 3.502581 3.374948 5.104838 5.029970 5.256942 57.409344 57.416644 57.408620 57.417943 57.408472 57.400631 57.401930 57.411733 57.408323 57.405247 57.411328 57.391023 57.400484 57.394276 57.405535 57.388293 57.389805 57.393323 57.376081 57.386905 57.391792 57.395561 57.395907 57.394006 57.406196 80.069236 105.846269 105.839720 105.842653</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.243691383254D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11424.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T14:30:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="352">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O N C C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.258880 -0.209203 -0.218372 0.016805 -0.146656 0.395720 -0.152076 -0.108110 0.245499 -0.553096 -0.551013 -0.142528 -0.587680 -0.500822 -0.467957 0.558786 -0.838443 -0.657619 -0.517031 -0.833271 -0.572743 -0.628143 0.168150 0.206137 0.215781 -0.278665 -0.449000 -0.193049 -0.348598 0.233421 0.243829 0.213235 0.207691 0.228389 0.230965 0.229489 0.269188 0.222815 0.239029 0.234144 0.226346 0.232802 0.253306 0.236811 0.236552 0.229344 0.229344 0.238658 0.223379 0.223999 0.225310 0.232563 0.239133 0.245871 0.245480 0.270764 0.283050 0.283266 0.244787 0.253118</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <matrix cols="352"
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="352">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="352">1.13237 0.85926 0.94577 0.91772 0.99716 1.21975 1.20494 0.19102 0.43516 0.39249 1.13255 0.85914 0.97673 0.86723 1.03956 1.34029 0.98045 0.24794 0.45650 0.33509 1.13253 0.85915 0.97489 0.86224 1.28571 1.04536 1.04419 0.44176 0.31293 0.29086 1.15982 0.83028 0.89525 0.74616 0.91718 0.96489 1.02498 -0.09183 0.26643 0.28675 1.17433 0.81391 0.71540 0.61996 0.86899 0.85048 0.89487 0.04758 0.02895 0.09629 1.17435 0.81385 0.71873 0.53638 0.85080 0.86886 0.85945 -0.04858 -0.05309 -0.10094 1.17430 0.81391 0.71626 0.62442 0.86540 0.86192 0.89573 0.04030 0.04336 0.12891 1.17437 0.81394 0.71714 0.62909 0.84488 0.86384 0.88792 -0.00688 0.04889 0.12201 1.17436 0.81374 0.71404 0.63525 0.85974 0.85525 0.85534 0.01289 -0.07008 -0.07937 1.17429 0.81410 0.71929 0.67159 0.87346 0.89368 0.89171 0.13871 0.16603 0.19010 1.17426 0.81411 0.71746 0.66987 0.85819 0.88708 0.91968 0.08695 0.18069 0.22747 1.17450 0.81383 0.74095 0.62862 0.72640 0.84912 0.95137 -0.01527 0.05045 0.18976 1.17428 0.81417 0.71907 0.65538 0.84510 0.89914 0.91302 0.09230 0.19581 0.24580 1.17428 0.81414 0.72071 0.65724 0.85405 0.89106 0.91565 0.05092 0.16258 0.23925 1.17429 0.81417 0.72128 0.64162 0.87861 0.86759 0.91367 0.12838 0.13487 0.18456 1.17453 0.81376 0.76105 0.40738 0.90155 0.87817 0.74381 -0.14844 -0.17371 0.10228 1.17421 0.81422 0.71995 0.73463 0.92742 0.92116 0.86932 0.23761 0.25304 0.16195 1.17423 0.81411 0.71879 0.70230 0.89481 0.88420 0.90538 0.17716 0.15277 0.21696 1.17428 0.81415 0.71986 0.66240 0.86678 0.90014 0.89389 0.08650 0.19464 0.17976 1.17424 0.81420 0.72081 0.73611 0.92743 0.91270 0.86780 0.25716 0.23680 0.16274 1.17424 0.81411 0.72202 0.66701 0.86820 0.88890 0.92991 0.09007 0.15981 0.24921 1.17438 0.81392 0.74538 0.62970 0.90732 0.90865 0.80807 0.14803 0.21572 0.23474 1.17464 0.81389 0.79263 0.35054 0.82918 0.92267 0.70641 0.04736 0.04247 0.14167 1.17459 0.81385 0.80459 0.23413 0.84986 0.81147 0.79503 0.07583 0.11420 0.12334 1.17433 0.81389 0.75367 0.47603 0.89433 0.84627 0.87503 -0.07917 0.06456 -0.02211 1.17443 0.81403 0.76101 0.53528 0.90186 0.83025 0.86407 0.00999 0.17639 0.18898 1.17443 0.81397 0.76523 0.56762 0.91692 0.80125 0.85648 0.16250 0.17815 0.18833 1.17440 0.81415 0.75717 0.50908 0.92883 0.82792 0.85732 0.12857 0.08991 0.09732 1.17447 0.81417 0.77317 0.49847 0.89477 0.83630 0.83729 0.12479 0.19418 0.17324 0.51549 0.27208 0.51780 0.24770 0.51375 0.28385 0.51350 0.28449 0.51376 0.26361 0.51708 0.26413 0.51734 0.25463 0.51379 0.22201 0.51630 0.26699 0.51542 0.25356 0.51613 0.25676 0.51335 0.26867 0.51156 0.26136 0.51393 0.24645 0.51331 0.25639 0.50990 0.25365 0.51435 0.26455 0.50959 0.26824 0.51384 0.25005 0.51347 0.26795 0.51569 0.26875 0.51306 0.26621 0.51199 0.25968 0.51156 0.25342 0.50864 0.24553 0.50804 0.26077 0.51117 0.23338 0.50905 0.21163 0.51331 0.21223 0.51273 0.24874 0.51544 0.23637</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O N C C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.295656 -0.235477 -0.249627 0.000101 -0.110773 0.380172 -0.164504 -0.095193 0.228826 -0.532950 -0.535750 -0.109730 -0.554079 -0.479885 -0.459016 0.539630 -0.813510 -0.640722 -0.492420 -0.809992 -0.563495 -0.585911 0.178546 0.203107 0.203179 -0.256286 -0.424885 -0.184669 -0.320850 0.212435 0.234496 0.202400 0.202011 0.222628 0.218798 0.228032 0.264198 0.216706 0.231021 0.227115 0.217985 0.227080 0.239619 0.230299 0.236449 0.221098 0.222168 0.236108 0.218576 0.215562 0.220735 0.228333 0.235015 0.245826 0.231185 0.255451 0.279321 0.274457 0.238531 0.248185</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.59055854e+00 -3.45736662e-01 -7.22497549e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0428 -0.8788 -1.8364</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5265</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-215.2725 -171.4345 -178.4559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9239 -23.9311 5.5194</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.8849 16.9531 9.9318 -3.9239 -23.9311 5.5194</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-801.0069 -21.8399 2.7826 42.2055 -35.7810 -63.6197 -5.0003 -7.7147 3.5602 -35.5895</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23339.8350 -2235.7729 -1107.3606 -594.8649 -1710.5587 128.1282 -29.7562 -31.5834 -26.0145 -3905.2849 -3996.2946 -577.0164 46.2572 -12.5182 39.0770</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1250.0357726</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.718E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.656E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-19.9882587,12.6042351,7.3840236,-2.9173391,-17.7921941,4.1035509</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H31N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5905585 -0.3457367 -0.7224975</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.09263509"
                        y3="-0.26922456"
                        z3="-0.0052986">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000125553 -0.000074978 0.000017388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000025252 0.000010867 0.000005721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004141 -0.000036244 0.000032704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000041066 -0.000056892 0.000038197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020557 -0.000008804 -0.000009778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011630 0.000005259 -0.000003229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000159 0.000007484 -0.000010189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000218 0.000009174 -0.000004381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017338 0.000013262 0.000020763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003745 -0.000015294 0.000005503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016165 -0.000010595 -0.000000187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000131795 0.000070275 -0.000009411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024709 0.000019775 0.000038689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000995 -0.000017434 0.000010089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000043244 -0.000008081 -0.000009964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025840 -0.000018777 -0.000015814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002317 0.000008757 -0.000009619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025355 0.000017495 0.000004537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011097 0.000010279 -0.000000647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000454 0.000018232 -0.000041166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005696 -0.000011888 0.000024128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000059821 0.000024767 0.000024661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000089689 0.000002577 -0.000027993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000103459 0.000084768 -0.000046093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000071574 -0.000043135 0.000020748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000072918 0.000024494 0.000002585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000063334 0.000026549 -0.000013465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000040544 -0.000021142 -0.000001402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000585 -0.000010418 0.000004114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000643 -0.000000281 -0.000003374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000691 -0.000002185 0.000006711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005889 0.000002965 -0.000007543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003737 0.000001330 -0.000010134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009699 -0.000012815 -0.000001792</array>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a24" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a9 a20" order="S"/>
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                  <bond atomRefs2="a14 a40" order="S"/>
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                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
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                  <bond atomRefs2="a17 a45" order="S"/>
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                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
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                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a25 a26" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000101826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H31NO3)]</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">
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                        y3="-0.26923"
                        z3="-0.0053"/>
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                        x3="7.76328"
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                        id="a3"
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                        y3="-1.39065"
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                        x3="1.84444"
                        y3="-0.99932"
                        z3="-0.64069"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.35016"
                        y3="0.24653"
                        z3="0.1597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.79962"
                        y3="0.72674"
                        z3="-0.26644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10838"
                        y3="0.9526"
                        z3="0.61614"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.30863"
                        y3="1.40415"
                        z3="0.17123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.83132"
                        y3="-0.99504"
                        z3="0.32622"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.27622"
                        y3="-2.63056"
                        z3="-0.70955"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.84728"
                        y3="-2.16536"
                        z3="-0.49619"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.77867"
                        y3="-2.41669"
                        z3="-0.31251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.74906"
                        y3="-0.48614"
                        z3="-0.25446"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.87127"
                        y3="0.19986"
                        z3="-1.69901"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.26711"
                        y3="-1.74796"
                        z3="-0.94669"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.29007"
                        y3="1.79492"
                        z3="0.76219"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.81176"
                        y3="1.33615"
                        z3="-1.70551"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.80828"
                        y3="2.06332"
                        z3="0.71366"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.99811"
                        y3="-0.44487"
                        z3="0.31295"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.61227"
                        y3="0.77449"
                        z3="0.87472"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.19984"
                        y3="-0.54217"
                        z3="0.79385"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.3928"
                        y3="0.25641"
                        z3="0.38232"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.60317"
                        y3="0.09221"
                        z3="1.10249"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.36847"
                        y3="1.17613"
                        z3="-0.69974"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.73046"
                        y3="0.84581"
                        z3="0.71917"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.60939"
                        y3="1.7393"
                        z3="-0.37212"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.57133"
                        y3="-1.58275"
                        z3="0.97615"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.76593"
                        y3="-0.74311"
                        z3="-1.71867"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.4519"
                        y3="-0.10276"
                        z3="1.21456"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.07723"
                        y3="0.64849"
                        z3="1.68367"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.80944"
                        y3="1.80681"
                        z3="0.5434"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.24199"
                        y3="1.86232"
                        z3="-0.83364"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.6507"
                        y3="2.20273"
                        z3="0.85474"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.77961"
                        y3="-1.06561"
                        z3="1.42959"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.12413"
                        y3="-3.57787"
                        z3="-0.30882"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.15829"
                        y3="-2.66537"
                        z3="-1.80905"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.51308"
                        y3="-3.03488"
                        z3="-1.09355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.87679"
                        y3="-2.49139"
                        z3="0.56414"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.43925"
                        y3="-2.44829"
                        z3="-1.1976"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.14285"
                        y3="-3.17765"
                        z3="0.39705"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.21866"
                        y3="-0.63869"
                        z3="-2.32733"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.65821"
                        y3="0.97367"
                        z3="-1.71595"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.02962"
                        y3="0.62306"
                        z3="-2.17342"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.24235"
                        y3="-1.5659"
                        z3="-2.04275"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.98858"
                        y3="-2.56854"
                        z3="-0.78028"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.02786"
                        y3="1.44539"
                        z3="1.78165"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.7479"
                        y3="2.7443"
                        z3="0.59757"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.42047"
                        y3="0.63098"
                        z3="-2.4595"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.20007"
                        y3="2.2546"
                        z3="-1.74993"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.84034"
                        y3="1.60388"
                        z3="-2.00661"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.11934"
                        y3="2.77593"
                        z3="1.49788"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.09291"
                        y3="2.51789"
                        z3="-0.25749"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.63118"
                        y3="-1.34206"
                        z3="0.32627"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.63233"
                        y3="-0.61444"
                        z3="1.93825"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.45123"
                        y3="1.32419"
                        z3="-1.27692"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-8.68301"
                        y3="0.74893"
                        z3="1.24865"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-8.46227"
                        y3="2.34414"
                        z3="-0.70077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <formula concise="C 25 H 31 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2723999999997</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/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,28,26,18,14,13,15,21,11,19,10,29,22,27,25,16,23,7,5,8,12,24,9,6,4,2,3,1/CRV:3.3,4.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,26.2,27.1,28.1/rA:60OO1O1N2CCCCCCCCCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s8s10;s1s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s1s3;s24;s25;s4s25;s26;s4s28;s5;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29556.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=000101826-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000101826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="60">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000460 0.000101 0.041220 0.012615</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.835221e-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">2742.4927664090</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C25H31NO3</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="-3.164318"
                                 y3="0.286992"
                                 z3="-0.021724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.687943"
                                 y3="-0.888843"
                                 z3="-1.347176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.257266"
                                 y3="1.215874"
                                 z3="-1.8659">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.851316"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.059357"
                                 y3="3.602823"
                                 z3="-0.026519">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.223197"
                                 y3="2.83263"
                                 z3="1.551484">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.505268"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.209208"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.287019"
                                 y3="0.864362"
                                 z3="2.254785">
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.1755"
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                           </atom>
                           <atom elementType="H"
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                           </atom>
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                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
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                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
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                           </atom>
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                                 id="a55"
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                           </atom>
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                                 id="a57"
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                           </atom>
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                                 id="a58"
                                 x3="-4.524661"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-8.758103"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-8.538354"
                                 y3="-2.240224"
                                 z3="0.915943">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 31 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2723999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H31NO3/c1-24-11-9-18(27)14-17(24)5-6-19-20-7-8-22(25(20,2)12-10-21(19)24)29-23(28)16-4-3-13-26-15-16/h3-4,13-15,19-22H,5-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,28,26,18,14,13,15,21,11,19,10,29,22,27,25,16,23,7,5,8,12,24,9,6,4,2,3,1/CRV:3.3,4.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,26.2,27.1,28.1/rA:60OO1O1N2CCCCCCCCCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s8s10;s1s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s19;s16;s2s21s22;s1s3;s24;s25;s4s25;s26;s4s28;s5;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4753956 0.0602932 0.0574306</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= 27966 NPrTT= 141417 LenC2= 22143 LenP2D= 67503.</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= 352 RedAO= T EigKep= 6.93D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 316 317 318 319 320 MxSgAt= 60 MxSgA2= 60.</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">-1249.47676454852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.94446234367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.532302204842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.71925714696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.225205196716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.79868486583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.079427718873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.96820391279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169519046955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.00643854833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038234635547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03250600652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026067458189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03527958307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002773576550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03547027282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190689750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03550711911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036846293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03551437598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007256864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03551776890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003392923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03575226623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234497334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03578311836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030852127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03576722482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015893537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03578587838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018653556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03578670124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000822857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03578673496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03578673553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03578673560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1250.03578673568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-1250.03578674</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.243691385445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.393547964317e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.157328025728e+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=      395194 IEndB=      395194 NGot=   939524096 MDV=   939269799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939269799 LenY=   939145454</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 939523140 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 940000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 5.49D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 2.23D+02 3.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 4.87D-01 6.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 2.50D-04 1.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 3.65D-08 1.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 4.10D-12 2.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 2.93D-15 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 846 with 183 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 281.25 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">392.328 10.499 237.500 -11.909 -12.357 213.937</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">591.725 16.360 415.748 -39.461 -54.953 452.684</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">PT12258.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T15:21:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.81370 -18.76874 -18.73917 -14.01477 -10.04030 -9.97500 -9.96296 -9.95487 -9.95404 -9.94564 -9.94085 -9.93390 -9.93301 -9.93220 -9.91981 -9.91362 -9.91058 -9.91012 -9.90868 -9.90467 -9.90395 -9.90343 -9.90277 -9.90245 -9.90061 -9.90003 -9.89994 -9.89817 -9.88834 -1.01600 -0.93897 -0.93087 -0.88052 -0.80333 -0.78540 -0.75671 -0.73678 -0.72862 -0.71804 -0.70249 -0.68684 -0.66701 -0.65747 -0.64032 -0.62361 -0.61044 -0.60379 -0.58638 -0.57858 -0.56141 -0.54843 -0.54205 -0.51965 -0.50428 -0.49776 -0.48827 -0.48512 -0.46534 -0.45163 -0.44770 -0.44178 -0.43614 -0.42464 -0.42107 -0.41332 -0.41106 -0.40739 -0.40515 -0.39751 -0.39386 -0.38643 -0.37862 -0.37601 -0.37013 -0.36921 -0.36558 -0.36313 -0.35658 -0.35242 -0.34758 -0.34537 -0.34339 -0.34094 -0.33641 -0.33316 -0.32318 -0.32014 -0.31775 -0.31231 -0.30965 -0.29991 -0.29899 -0.29564 -0.28859 -0.28285 -0.27997 -0.27731 -0.27422 -0.26280 -0.25890 -0.25461 -0.25035 -0.24140 -0.22823 -0.21384 -0.18637</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.10295 -0.08604 -0.07395 -0.01562 0.01677 0.04044 0.05810 0.06099 0.06997 0.07408 0.08249 0.08402 0.09058 0.09237 0.09306 0.09767 0.10285 0.10539 0.11105 0.11521 0.11860 0.12115 0.12431 0.12496 0.12573 0.12863 0.13022 0.13226 0.13474 0.13841 0.14296 0.14895 0.15233 0.15878 0.16137 0.16540 0.16615 0.16976 0.17167 0.17305 0.17909 0.18224 0.18636 0.18928 0.19534 0.19724 0.20048 0.20476 0.20921 0.21395 0.21587 0.21880 0.22311 0.22373 0.22817 0.23226 0.23604 0.24018 0.24385 0.24689 0.24771 0.25740 0.26306 0.26607 0.26979 0.27554 0.27857 0.28677 0.29176 0.29563 0.29754 0.30400 0.30531 0.31174 0.31757 0.31996 0.33047 0.33316 0.33478 0.33604 0.33843 0.34174 0.34560 0.35073 0.35570 0.36006 0.36546 0.36935 0.37425 0.37594 0.38169 0.38452 0.38734 0.39289 0.39914 0.40388 0.41267 0.41364 0.41765 0.42012 0.42260 0.43313 0.43464 0.43931 0.44409 0.44701 0.45384 0.45661 0.46206 0.46642 0.47689 0.48383 0.49119 0.49876 0.51046 0.51809 0.52007 0.52451 0.53336 0.53993 0.54948 0.55591 0.55965 0.56745 0.57352 0.57807 0.58735 0.59325 0.60117 0.60645 0.61487 0.61879 0.62034 0.62673 0.63451 0.64212 0.65380 0.65923 0.66833 0.67702 0.70708 0.71349 0.72745 0.73687 0.75773 0.76932 0.78390 0.80823 0.81958 0.82994 0.83718 0.83898 0.85842 0.86813 0.87530 0.87826 0.89095 0.89376 0.90054 0.91051 0.92721 0.93474 0.93907 0.94743 0.94964 0.95767 0.96206 0.96931 0.97907 0.99692 1.00951 1.01818 1.02174 1.03530 1.04108 1.06511 1.06623 1.08187 1.08315 1.10184 1.11218 1.11865 1.12363 1.12616 1.12908 1.13748 1.14777 1.15905 1.16653 1.17003 1.18718 1.20253 1.20791 1.22718 1.23739 1.25961 1.26171 1.27644 1.29460 1.30815 1.32083 1.32405 1.33353 1.33578 1.35134 1.38642 1.40174 1.43981 1.46080 1.46662 1.48258 1.53988 1.63228 1.63855 1.70367 1.71157 1.84472 22.29429 22.38150 22.45092 22.47499 22.53274 22.54557 22.58655 22.59100 22.59405 22.60254 22.61108 22.63027 22.63476 22.63794 22.64837 22.67091 22.67476 22.68475 22.69833 22.70822 22.71063 22.73404 22.74641 22.76015 22.78814 31.50232 41.53361 41.56571 41.56844</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O N C C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.295649 -0.235476 -0.249684 0.000072 -0.111133 0.380284 -0.164300 -0.095305 0.229439 -0.532933 -0.535651 -0.109901 -0.553995 -0.479855 -0.459108 0.539473 -0.813561 -0.640696 -0.492519 -0.810174 -0.563535 -0.585922 0.178568 0.203236 0.203183 -0.256301 -0.424917 -0.184645 -0.320852 0.212506 0.234465 0.202367 0.202010 0.222631 0.218716 0.228025 0.264197 0.216702 0.231010 0.227118 0.218013 0.227095 0.239657 0.230337 0.236472 0.221097 0.222179 0.236104 0.218539 0.215528 0.220757 0.228318 0.235008 0.245836 0.231180 0.255458 0.279345 0.274483 0.238517 0.248191</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.295649 -0.235476 -0.249684 0.000072 0.101372 0.380284 0.070165 0.107062 0.229439 -0.108293 -0.088910 0.154296 -0.106283 -0.034725 0.007645 0.539473 -0.125655 -0.182413 -0.058452 -0.126092 -0.086520 -0.330464 0.178568 0.203236 0.203183 0.023044 -0.150434 0.053872 -0.072661</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.58932542e+00 4.14059794e-01 6.89119983e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.92327920e+02 1.04990381e+01 2.37499594e+02 -1.19093823e+01 -1.23565681e+01 2.13936505e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3576 -0.0008 -0.0004 0.0008 5.4989 10.6131 18.8874 22.1906 26.5343</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">18.8570 22.0097 26.3503 44.4803 50.8805 58.0457 88.5157 115.8630 122.6460 143.6636 152.6892 166.1717 169.9838 183.8405 202.3255 211.6622 212.0913 230.1587 248.8018 259.6959 263.8234 278.0723 303.6521 310.8661 316.8896 360.2741 366.8464 376.2355 387.8909 399.0847 424.9415 427.9744 437.3418 450.1174 471.6916 492.9064 506.8935 528.0764 535.9439 553.1328 567.3958 593.0691 609.8140 622.7389 643.7548 672.3265 686.6799 696.6738 719.7021 726.2090 741.6624 774.3714 805.5260 806.3195 828.6597 832.9676 833.8780 843.9739 860.0011 882.9207 900.5378 913.4252 924.4867 937.0483 939.0409 953.3131 956.6676 963.1834 965.9711 971.7647 995.1200 999.3891 1003.7082 1006.5963 1022.0277 1022.7596 1028.8327 1032.5510 1042.4823 1049.0085 1074.6739 1076.9068 1078.6358 1093.3106 1106.3324 1114.9790 1116.4985 1125.0635 1129.5573 1135.2695 1160.3835 1177.7712 1187.7359 1189.3408 1195.8716 1204.4200 1211.9995 1212.6398 1230.9519 1239.1623 1246.8220 1251.2460 1260.6712 1271.1875 1278.9997 1280.1305 1286.6167 1291.3551 1304.0654 1311.2104 1320.1248 1321.5121 1325.4110 1326.5250 1332.6780 1335.4211 1343.4987 1346.9378 1349.6255 1353.7695 1356.5447 1373.0980 1389.0253 1394.4807 1408.2201 1443.8980 1454.6699 1457.0159 1459.2023 1463.5034 1466.9092 1469.4886 1472.3837 1479.5382 1482.1470 1484.9169 1490.6954 1491.9239 1550.6436 1584.8184 1585.0333 1612.6933 1624.0222 2907.2589 2915.4963 2951.8047 2960.6034 2961.6201 2971.4251 2975.0327 2980.1041 2984.9601 2989.7545 2994.3702 2996.5248 3014.0107 3021.3378 3026.8676 3035.0851 3040.0083 3041.9078 3048.9490 3055.9509 3062.3664 3076.1353 3082.9330 3085.8924 3087.9177 3090.8268 3117.5100 3135.4324 3154.3052 3162.9102 3174.4839</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">5.9567 5.8953 5.0844 5.8144 3.3673 6.0646 3.8762 2.8714 5.3344 2.0019 5.6465 4.2237 1.9947 1.7029 1.5281 2.5570 2.0308 2.9488 3.6215 2.4340 2.8324 2.3608 3.0271 4.4687 3.2276 2.4177 3.1901 2.8265 2.7906 3.6489 3.9348 4.1479 5.4396 3.3219 3.0201 3.0372 3.5205 2.7111 2.6335 2.8554 4.0811 3.3717 6.2422 3.8275 3.6353 3.5998 4.1465 7.3139 1.8208 3.1017 2.5021 2.1491 2.9960 2.6272 2.0373 1.8362 2.1930 2.1167 2.2357 1.4814 1.8132 1.9491 1.8197 1.9700 1.3773 1.9792 2.8293 2.6407 1.4979 2.1940 2.4009 3.1902 1.9858 1.3810 3.6350 2.2294 1.9518 1.9343 2.2108 2.2070 2.4612 3.1531 2.7335 1.6554 1.6018 1.9504 2.7121 1.7761 1.6476 1.8648 2.2750 1.3813 1.8898 1.8032 1.3217 1.9470 1.1964 1.8045 1.4319 1.5995 1.4013 2.6695 1.5306 1.5356 1.9738 1.4461 1.4465 1.4226 1.4611 10.7868 1.5041 1.4541 1.3466 1.3034 1.3681 1.4006 2.1109 1.4924 1.4306 1.4016 1.4955 1.4287 1.2067 1.2185 2.1403 1.0784 2.1573 1.0874 1.0730 1.0850 1.0830 1.0885 1.0762 1.0780 1.0554 1.0578 1.0791 1.0653 5.9994 7.5944 7.3371 11.5433 7.7306 1.0811 1.0803 1.0664 1.0676 1.0705 1.0674 1.0648 1.0618 1.0419 1.0523 1.0528 1.0498 1.0856 1.0633 1.0962 1.0967 1.0980 1.0999 1.0999 1.1017 1.0958 1.0989 1.0991 1.0998 1.0992 1.1018 1.0911 1.0888 1.0913 1.0924 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0012 0.0017 0.0021 0.0068 0.0051 0.0120 0.0179 0.0227 0.0473 0.0243 0.0776 0.0687 0.0340 0.0339 0.0369 0.0675 0.0538 0.0920 0.1321 0.0967 0.1162 0.1076 0.1644 0.2544 0.1910 0.1849 0.2529 0.2357 0.2474 0.3424 0.4186 0.4476 0.6130 0.3965 0.3959 0.4348 0.5329 0.4454 0.4457 0.5147 0.7741 0.6987 1.3677 0.8745 0.8876 0.9587 1.1520 2.0915 0.5557 0.9638 0.8109 0.7593 1.1454 1.0064 0.8242 0.7506 0.8984 0.8883 0.9742 0.6804 0.8664 0.9582 0.9164 1.0192 0.7156 1.0598 1.5256 1.4434 0.8235 1.2207 1.4008 1.8773 1.1787 0.8244 2.2370 1.3740 1.2173 1.2150 1.4156 1.4309 1.6747 2.1545 1.8738 1.1658 1.1551 1.4286 1.9919 1.3245 1.2385 1.4160 1.8048 1.1289 1.5708 1.5028 1.1137 1.6641 1.0355 1.5634 1.2783 1.4470 1.2835 2.4624 1.4333 1.4620 1.9024 1.3962 1.4108 1.3977 1.4640 10.9266 1.5444 1.4962 1.3938 1.3513 1.4316 1.4716 2.2449 1.5952 1.5353 1.5134 1.6215 1.5871 1.3718 1.3961 2.5007 1.3247 2.6897 1.3601 1.3461 1.3692 1.3730 1.3849 1.3746 1.3904 1.3660 1.3742 1.4129 1.3971 8.4993 11.2384 10.8605 17.6882 12.0129 5.3840 5.4104 5.4743 5.5134 5.5320 5.5527 5.5527 5.5561 5.4697 5.5422 5.5615 5.5541 5.8105 5.7190 5.9176 5.9524 5.9785 5.9963 6.0242 6.0619 6.0546 6.1267 6.1546 6.1707 6.1754 6.2014 6.2481 6.3064 6.3976 6.4390 6.5328</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.5153 0.3846 0.7907 2.7658 0.4405 4.2509 0.2505 0.7774 0.2427 0.2924 2.6925 0.9863 0.6899 0.8298 0.1527 0.4731 0.9902 0.5841 5.2850 0.7539 2.2938 1.7771 2.3925 9.0153 2.3131 1.4993 4.4462 0.3725 0.0624 0.3025 0.3998 1.9584 3.0774 3.0325 0.2702 1.9065 2.7368 0.2838 1.1358 1.2988 0.2233 1.5376 2.1734 2.3318 0.1900 6.3392 6.3278 5.6962 55.0332 1.1862 0.6136 6.5894 1.2351 1.5019 3.7135 18.3635 7.8740 6.9622 12.1892 15.9564 3.9897 7.1398 3.9548 42.4293 0.6961 3.5052 18.2986 17.1702 1.3668 2.5341 3.1265 84.0541 6.1231 0.5842 25.3489 2.3140 5.9662 2.3156 37.3091 6.6883 71.3804 233.8786 52.0589 1.4344 8.9752 4.0510 0.8005 3.7597 4.3000 1.8845 0.9676 10.4723 25.4807 0.1179 5.7961 0.8188 7.9993 1.0776 37.8907 13.6346 0.4586 366.1168 50.4472 11.1509 36.9266 5.0225 3.2238 2.7805 2.1321 0.9804 2.7924 7.5185 3.3453 3.5768 0.5780 0.4770 7.0112 2.3779 1.4375 1.0549 3.8804 2.7671 11.4710 32.7870 30.3868 17.4889 11.6097 20.5904 2.6487 9.1804 9.6353 7.8068 8.4367 2.5843 6.1647 4.6060 14.1315 9.3777 0.0599 172.5736 28.7481 185.0782 203.6185 6.2099 18.8757 15.2419 20.7073 22.7134 38.0448 24.1442 27.6855 15.9085 14.0008 26.1459 37.8446 7.9555 29.3370 30.9259 44.9329 9.5087 80.2358 32.9620 18.0188 23.1863 43.5297 21.2052 41.2827 40.3570 20.5642 10.8964 11.3302 8.6566 9.6926 17.7184</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="60">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
