<?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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">JGONZALEZ</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">IC</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jan-2016</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, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d)</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=(modredundant,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/6-31G*nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=butanone)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Al"
                        id="a1"
                        x3="2.60927"
                        y3="10.83638"
                        z3="1.84754"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.89492"
                        y3="11.89274"
                        z3="0.21702"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.96809"
                        y3="10.26379"
                        z3="0.78612"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.4166"
                        y3="9.31098"
                        z3="1.44483"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.36624"
                        y3="11.58582"
                        z3="2.9461"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.96757"
                        y3="12.83666"
                        z3="-0.2080"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.15278"
                        y3="13.50904"
                        z3="0.63277"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.57367"
                        y3="13.44864"
                        z3="-1.02621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.24592"
                        y3="12.1733"
                        z3="-0.64798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.68184"
                        y3="10.95223"
                        z3="-0.11022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.89991"
                        y3="10.40576"
                        z3="-0.57165"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.65033"
                        y3="11.09969"
                        z3="-1.51169"/>
                  <atom elementType="H"
                        id="a13"
                        x3="7.59169"
                        y3="10.66665"
                        z3="-1.84986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.24022"
                        y3="12.3276"
                        z3="-2.04173"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.02625"
                        y3="12.83497"
                        z3="-1.59953"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.65884"
                        y3="13.77863"
                        z3="-2.00576"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.59165"
                        y3="10.96533"
                        z3="-0.90294"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.49591"
                        y3="10.40272"
                        z3="-1.12969"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.34425"
                        y3="11.56104"
                        z3="-1.78491"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.45906"
                        y3="10.0024"
                        z3="-0.63678"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.40739"
                        y3="9.19252"
                        z3="0.49469"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.60949"
                        y3="8.25557"
                        z3="0.68438"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.5906"
                        y3="8.16373"
                        z3="-0.29773"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.38349"
                        y3="7.43387"
                        z3="-0.16176"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.59535"
                        y3="8.96555"
                        z3="-1.43371"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.55402"
                        y3="9.87978"
                        z3="-1.5814"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.52613"
                        y3="10.52122"
                        z3="-2.45716"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.66722"
                        y3="12.68654"
                        z3="0.51267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.14847"
                        y3="11.96743"
                        z3="0.64841"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.43029"
                        y3="13.2981"
                        z3="-0.36429"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.75278"
                        y3="13.53116"
                        z3="1.74609"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.02027"
                        y3="12.8773"
                        z3="2.96023"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.88159"
                        y3="13.58642"
                        z3="4.16293"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.56743"
                        y3="14.94539"
                        z3="4.10348"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.46745"
                        y3="15.48959"
                        z3="5.04024"/>
                  <atom elementType="C"
                        id="a36"
                        x3="0.37141"
                        y3="15.6253"
                        z3="2.90411"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.44996"
                        y3="14.88551"
                        z3="1.72427"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.25836"
                        y3="15.36793"
                        z3="0.76872"/>
                  <atom elementType="O"
                        id="a39"
                        x3="4.01951"
                        y3="12.12671"
                        z3="2.57344"/>
                  <atom elementType="C"
                        id="a40"
                        x3="4.12777"
                        y3="12.43582"
                        z3="3.99084"/>
                  <atom elementType="C"
                        id="a41"
                        x3="4.97754"
                        y3="11.4154"
                        z3="3.40168"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.51473"
                        y3="13.43213"
                        z3="4.17938"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.2729"
                        y3="12.11349"
                        z3="4.56986"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-0.63798"
                        y3="7.35896"
                        z3="1.89062"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.30906"
                        y3="6.82721"
                        z3="2.01582"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.81306"
                        y3="7.92445"
                        z3="2.81121"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.43533"
                        y3="6.62139"
                        z3="1.79364"/>
                  <atom elementType="C"
                        id="a48"
                        x3="1.03764"
                        y3="12.90314"
                        z3="5.49583"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.10381"
                        y3="11.81996"
                        z3="5.38026"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.9403"
                        y3="13.24234"
                        z3="6.01998"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.18762"
                        y3="13.12346"
                        z3="6.14884"/>
                  <atom elementType="C"
                        id="a52"
                        x3="0.0851"
                        y3="17.10474"
                        z3="2.87521"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.29789"
                        y3="17.45479"
                        z3="3.83708"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.99123"
                        y3="17.67938"
                        z3="2.65329"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.65223"
                        y3="17.35336"
                        z3="2.10681"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-2.69363"
                        y3="8.85875"
                        z3="-2.45238"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.91149"
                        y3="7.81389"
                        z3="-2.6887"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.61722"
                        y3="9.30742"
                        z3="-2.07268"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.42931"
                        y3="9.37213"
                        z3="-3.37927"/>
                  <atom elementType="C"
                        id="a60"
                        x3="6.36803"
                        y3="9.09121"
                        z3="-0.02095"/>
                  <atom elementType="H"
                        id="a61"
                        x3="6.6134"
                        y3="9.17058"
                        z3="1.04302"/>
                  <atom elementType="H"
                        id="a62"
                        x3="5.5860"
                        y3="8.32633"
                        z3="-0.10378"/>
                  <atom elementType="H"
                        id="a63"
                        x3="7.25718"
                        y3="8.73758"
                        z3="-0.54808"/>
                  <atom elementType="C"
                        id="a64"
                        x3="7.07887"
                        y3="13.05507"
                        z3="-3.06643"/>
                  <atom elementType="H"
                        id="a65"
                        x3="8.08882"
                        y3="13.22918"
                        z3="-2.6954"/>
                  <atom elementType="H"
                        id="a66"
                        x3="7.16372"
                        y3="12.47685"
                        z3="-3.99016"/>
                  <atom elementType="H"
                        id="a67"
                        x3="6.63812"
                        y3="14.0257"
                        z3="-3.31509"/>
                  <atom elementType="H"
                        id="a68"
                        x3="6.00969"
                        y3="11.64473"
                        z3="3.16082"/>
                  <atom elementType="C"
                        id="a69"
                        x3="4.6383"
                        y3="9.95043"
                        z3="3.59215"/>
                  <atom elementType="H"
                        id="a70"
                        x3="5.21103"
                        y3="9.33388"
                        z3="2.89832"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.85497"
                        y3="9.65589"
                        z3="4.62014"/>
                  <atom elementType="O"
                        id="a72"
                        x3="3.25623"
                        y3="9.74228"
                        z3="3.33033"/>
                  <atom elementType="C"
                        id="a73"
                        x3="2.38222"
                        y3="9.25578"
                        z3="4.43126"/>
                  <atom elementType="O"
                        id="a74"
                        x3="2.80563"
                        y3="9.42574"
                        z3="5.5657"/>
                  <atom elementType="O"
                        id="a75"
                        x3="1.35916"
                        y3="8.72909"
                        z3="3.97261"/>
                  <atom elementType="H"
                        id="a76"
                        x3="4.20646"
                        y3="9.33884"
                        z3="0.88231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a72" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a76" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a60" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a64" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a69" order="S"/>
                  <bond atomRefs2="a41 a68" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
               </bondArray>
               <formula concise="C 31 H 36 Al 1 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">525.3157379999996</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/C27H31NO3.C4H5O4.Al/c1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;5-4(6)8-2-3-1-7-3;/h7-12,29H,13-15H2,1-6H3;3H,1-2H2;/q-2;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,52,56,60,48,44,12,34,23,15,37,26,6,28,17,14,36,25,11,33,22,9,31,20,10,32,21,2,3,5,4;40,69,41,73,74,75,39,72;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(5,6);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4.3,5.1,6.1;/rA:76Al6N4O3OOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3C3O1O1H/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s1s69;s72;s73;s73;s3;/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-26041.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=After-TS3F.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=22GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(modredundant,noeigentest) freq=noraman wb97xd/6-31G* nosymm sc</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/11=1,14=-1,18=120,19=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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=32201,71=1,72=93,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=93/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/11=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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=32205,71=1,72=93,74=-58/1,2,3</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=5,53=93/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/11=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=2,8=2,9=2,10=2,19=2,28=1/1</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">IC</scalar>
                  </module>
                  <module cmlx:templateRef="l101.modredundant">
                     <list cmlx:templateRef="modred">
                        <scalar dataType="xsd:string" dictRef="x:restriction">B</scalar>
                        <scalar dataType="xsd:string" dictRef="x:action">F</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="2">72 73</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">27 14 16 16 16 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 16 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 16 12 16 16 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="76">26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">5 2 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="76">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="82">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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">1 1 1 1 1 2 2 2 3 3 4 5 6 6 6 9 9 10 11 11 12 12 14 14 15 17 17 17 20 20 21 22 22 23 23 25 25 26 28 28 28 31 31 32 33 33 34 34 36 36 37 39 39 40 40 40 41 41 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60 64 64 64 69 69 69 72 73 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 3 4 5 72 6 17 28 10 76 21 32 7 8 9 10 15 11 12 60 13 14 15 64 16 18 19 20 21 26 22 23 44 24 25 26 56 27 29 30 31 32 37 33 34 48 35 36 37 52 38 40 41 41 42 43 68 69 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 70 71 72 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="82">2.07 1.8168 1.9778 1.8203 1.953 1.4907 1.4854 1.4916 1.3367 0.96 1.3911 1.3371 1.0924 1.0951 1.5059 1.4036 1.3972 1.4125 1.3887 1.5001 1.09 1.3989 1.388 1.5108 1.0911 1.0889 1.0927 1.5102 1.3924 1.3906 1.3957 1.3912 1.5032 1.0862 1.3905 1.3936 1.5018 1.0859 1.0959 1.0951 1.4973 1.4047 1.388 1.4031 1.3961 1.5059 1.088 1.3925 1.3948 1.5072 1.0874 1.4548 1.4525 1.4527 1.0853 1.0816 1.0844 1.5158 1.0933 1.0945 1.0905 1.0913 1.0975 1.0943 1.0929 1.0957 1.0936 1.0932 1.0948 1.092 1.0948 1.097 1.0925 1.0899 1.0931 1.0946 1.0907 1.0911 1.422 1.4875 1.2228 1.2387</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="149">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 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">2 2 2 3 3 4 4 5 1 1 1 6 6 17 1 1 10 1 1 2 2 2 7 7 8 6 6 10 3 3 9 10 10 12 11 11 13 12 12 15 9 9 14 2 2 2 18 18 19 17 17 21 4 4 20 21 21 23 22 22 24 23 23 26 20 20 25 2 2 2 29 29 30 28 28 32 5 5 31 32 32 34 33 33 35 34 34 37 31 31 36 39 39 41 41 42 39 39 40 40 68 22 22 22 45 45 46 33 33 33 49 49 50 36 36 36 53 53 54 25 25 25 57 57 58 11 11 11 61 61 62 14 14 14 65 65 66 41 41 41 70 70 71 1 1 69 72 72 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 40 40 40 40 40 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60 64 64 64 64 64 64 69 69 69 69 69 69 72 72 72 73 73 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">3 4 5 4 72 5 72 72 6 17 28 17 28 28 10 76 76 21 32 7 8 9 8 9 9 10 15 15 9 11 11 12 60 60 13 14 14 15 64 64 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 44 44 24 25 25 26 56 56 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 48 48 35 36 36 37 52 52 36 38 38 42 43 42 43 43 68 69 68 69 69 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63 65 66 67 66 67 67 70 71 72 71 72 72 69 73 73 74 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="149">87.6359 91.4382 91.6972 95.1051 91.1027 91.6407 85.5424 89.9228 107.4215 110.2278 113.5474 109.1042 108.167 108.2812 128.9605 115.5198 115.5198 129.9579 125.5015 106.9962 107.943 114.5314 106.983 110.6147 109.4645 122.3374 117.6758 119.9626 122.6224 118.7017 118.634 119.591 119.2212 121.1827 118.5679 122.4599 118.9717 117.164 121.1248 121.7054 122.1622 118.3638 119.4734 108.063 108.3266 114.7287 107.5562 109.2715 108.6663 122.8129 118.8727 118.273 118.5901 119.5311 121.8675 117.5276 121.5528 120.9115 118.0834 122.7563 119.1601 117.5385 121.0414 121.4157 122.0227 118.4928 119.4845 106.737 108.4548 114.6103 107.7356 108.0985 110.9171 117.4067 121.6682 120.6197 119.3233 121.5201 119.1325 118.5364 121.2751 120.1769 118.0939 122.9304 118.9748 117.4938 121.5014 121.0049 121.1 119.0221 119.8723 113.0072 113.5428 120.4436 118.0395 117.5395 113.4262 113.4117 119.8863 119.8014 116.445 111.4423 111.7033 110.2376 107.0696 108.3355 107.8962 111.2775 111.5731 110.8749 107.9056 108.067 106.9563 111.3524 111.198 111.3904 107.4623 108.0181 107.2203 111.1216 110.6448 111.4254 107.3709 108.3059 107.8134 111.2956 111.1496 111.1306 106.4811 108.058 108.5457 111.1246 111.1952 110.9485 107.4725 107.9852 107.9596 110.4191 109.5634 109.6254 110.0286 108.0899 109.0855 112.3188 123.4021 118.8607 115.9609 110.5057 133.5201</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A150 A151 A152 A153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">2 3 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">72 5 72 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">3 2 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7386</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3331</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.1436</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.736</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="220">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 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="220">3 3 3 4 4 4 5 5 5 6 6 17 17 28 28 2 2 4 4 72 72 10 76 2 3 5 72 2 4 72 3 3 4 4 5 5 1 1 1 17 17 17 28 28 28 1 1 1 6 6 6 28 28 28 1 1 1 6 6 6 17 17 17 1 1 76 76 1 1 1 1 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 60 60 10 10 10 12 12 12 11 11 13 13 12 12 64 64 12 12 12 15 15 15 2 2 18 18 19 19 17 17 26 26 17 17 21 21 4 4 20 20 21 21 44 44 21 21 21 23 23 23 22 22 24 24 23 23 56 56 23 23 23 26 26 26 2 2 29 29 30 30 28 28 37 37 28 28 32 32 5 5 31 31 32 32 48 48 32 32 32 34 34 34 33 33 35 35 34 34 52 52 34 34 34 37 37 37 42 42 43 43 39 39 39 40 40 40 68 68 68 41 41 70 70 71 71 1 1 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="220">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 36 36 40 40 40 40 41 41 41 41 41 41 41 41 41 69 69 69 69 69 69 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="220">2 2 2 2 2 2 2 2 2 72 72 72 72 72 72 3 3 3 3 3 3 5 5 4 4 4 4 5 5 5 72 72 72 72 72 72 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 10 10 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 60 60 60 60 60 60 14 14 14 14 15 15 15 15 64 64 64 64 64 64 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 44 44 44 44 44 44 25 25 25 25 26 26 26 26 56 56 56 56 56 56 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 48 48 48 48 48 48 36 36 36 36 37 37 37 37 52 52 52 52 52 52 41 41 41 41 69 69 69 69 69 69 69 69 69 72 72 72 72 72 72 73 73 73 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="220">6 17 28 6 17 28 6 17 28 69 73 69 73 69 73 10 76 10 76 10 76 32 32 21 21 21 21 32 32 32 69 73 69 73 69 73 7 8 9 7 8 9 7 8 9 18 19 20 18 19 20 18 19 20 29 30 31 29 30 31 29 30 31 9 11 9 11 20 22 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 60 12 60 13 14 13 14 61 62 63 61 62 63 15 64 15 64 9 16 9 16 65 66 67 65 66 67 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 44 23 44 24 25 24 25 45 46 47 45 46 47 26 56 26 56 20 27 20 27 57 58 59 57 58 59 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 48 34 48 35 36 35 36 49 50 51 49 50 51 37 52 37 52 31 38 31 38 53 54 55 53 54 55 68 69 68 69 70 71 72 70 71 72 70 71 72 1 73 1 73 1 73 74 75 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="220">-58.8722 59.8913 -178.4239 -153.9236 -35.1601 86.5247 114.3918 -126.8447 -5.1599 -8.0588 147.3248 110.3626 -94.2539 -128.705 26.6786 41.6182 -138.3818 132.852 -47.148 -141.5254 38.4746 -1.7655 175.3102 -6.7214 -94.4758 85.0182 174.8128 -43.4161 -134.9042 139.5574 51.1226 -155.2779 146.1579 -60.2426 -122.1904 31.4091 -61.2997 -176.1356 61.6696 179.216 64.3801 -57.8147 61.6328 -53.2031 -175.3979 -56.4172 -172.6652 65.7509 61.3127 -54.9353 -176.5192 178.8238 62.5758 -59.0081 -70.6672 173.5029 48.973 170.2067 54.3769 -70.1531 52.0964 -63.7335 171.7365 -18.3533 164.0379 161.6467 -15.9621 24.4162 -156.784 46.969 -134.8326 -31.0247 150.77 89.9708 -88.2345 -152.388 29.4067 2.9488 -179.4409 -178.8857 -1.2755 178.0689 -2.207 -0.1808 179.5433 179.4298 -1.3826 1.7244 -179.0879 179.4883 -0.7556 0.317 -179.9269 -66.092 52.4159 173.4221 113.0824 -128.4098 -7.4036 -0.6805 -179.8259 179.0747 -0.0707 1.153 -178.5681 -179.707 0.572 -55.9848 63.6885 -176.1408 124.9089 -115.4178 4.753 -52.1269 130.2567 69.3837 -108.2327 -173.5253 8.8583 2.4528 -176.3176 -179.9172 1.3124 176.837 -3.2733 -0.8884 179.0013 -179.4165 -0.4393 -0.6574 178.3198 179.6871 -0.4629 0.7029 -179.447 -52.7293 66.9893 -173.0611 126.2135 -114.0678 5.8818 0.8616 -178.3817 -179.2899 1.4668 -0.1634 179.948 179.077 -0.8117 -45.5497 73.6312 -166.4332 135.2365 -105.5826 14.353 -58.2412 128.0704 60.6365 -113.052 178.5413 4.8528 9.1426 -169.0992 -177.0993 4.6589 171.9397 -7.2013 -1.5484 179.3106 177.6063 -3.6337 -4.192 174.5681 -179.6419 0.7117 1.584 -178.0624 -8.9192 111.6627 -129.2313 169.8207 -69.5974 49.5086 2.3561 -177.632 -177.2873 2.7246 -1.9256 177.2082 178.0625 -2.8037 -20.7562 99.0585 -141.4077 159.2562 -80.9291 38.6047 0.862 157.9468 -156.1574 0.9275 98.1429 -140.5157 -20.8374 165.9287 -72.7299 46.9484 -36.2218 85.1196 -155.2021 37.6111 -117.3114 -82.7961 122.2814 157.5818 2.6592 -131.7955 49.3527 20.1918 -158.6599</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="220">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">456</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">456</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="8">NBasis= 676 RedAO= T EigKep= 2.76D-04 NBF= 676</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 676 1.00D-06 EigRej= -1.00D+00 NBFU= 676</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 34 out of a maximum of 456</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="455">0.00080 0.00160 0.00225 0.00249 0.00623 0.00675 0.00724 0.00747 0.00791 0.00876 0.00928 0.01095 0.01178 0.01300 0.01484 0.01511 0.01541 0.01548 0.01574 0.01592 0.01606 0.01616 0.01650 0.01892 0.01909 0.02079 0.02134 0.02157 0.02163 0.02166 0.02179 0.02182 0.02187 0.02197 0.02199 0.02205 0.02209 0.02225 0.02300 0.02356 0.02381 0.02513 0.02628 0.02937 0.03321 0.03851 0.04203 0.04293 0.04577 0.04712 0.04880 0.05126 0.05590 0.05623 0.05882 0.05947 0.06216 0.06395 0.06943 0.07054 0.07083 0.07093 0.07118 0.07128 0.07158 0.07165 0.07172 0.07204 0.07223 0.07254 0.07295 0.07804 0.08828 0.09182 0.09579 0.09594 0.09626 0.10037 0.10391 0.10656 0.11107 0.11731 0.12944 0.14761 0.14853 0.15067 0.15121 0.15889 0.15926 0.15980 0.15992 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16002 0.16003 0.16007 0.16016 0.16018 0.16034 0.16059 0.16089 0.16120 0.16181 0.16428 0.16867 0.17646 0.17945 0.18443 0.18829 0.20539 0.20646 0.21135 0.21865 0.23057 0.23467 0.23486 0.23491 0.23507 0.23536 0.23674 0.23867 0.24485 0.24714 0.24781 0.24978 0.24995 0.25003 0.25012 0.25433 0.26090 0.26765 0.27375 0.29639 0.30009 0.30743 0.31027 0.31284 0.31371 0.31642 0.31791 0.31844 0.32212 0.32235 0.32336 0.32486 0.32807 0.33949 0.34002 0.34092 0.34163 0.34167 0.34226 0.34238 0.34269 0.34273 0.34283 0.34322 0.34402 0.34403 0.34446 0.34456 0.34463 0.34481 0.34509 0.34519 0.34530 0.34578 0.34691 0.34734 0.34815 0.34819 0.34856 0.35051 0.35110 0.35120 0.35256 0.35283 0.35323 0.35368 0.35468 0.35899 0.36522 0.37191 0.38155 0.38774 0.39569 0.40140 0.40961 0.41749 0.42419 0.42729 0.43883 0.44340 0.44599 0.45220 0.45778 0.45902 0.46534 0.46625 0.46817 0.47016 0.47090 0.47255 0.47362 0.49042 0.52221 0.53681 0.55206 0.56010 0.87042 0.94981 1.75535 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65222071D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 1</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00013924 0.00000002 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000002 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="455">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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 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 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 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 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000019 0.000002 0.000993 0.000139</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.428223e-09</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="82">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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82</array>
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                               size="219">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0822458160</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Al"
                                 id="a1"
                                 x3="2.609271"
                                 y3="10.836381"
                                 z3="1.847538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.89492"
                                 y3="11.892736"
                                 z3="0.217015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.968087"
                                 y3="10.263787"
                                 z3="0.786121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.4166"
                                 y3="9.310975"
                                 z3="1.444825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.36624"
                                 y3="11.585821"
                                 z3="2.946103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.967572"
                                 y3="12.836659"
                                 z3="-0.207999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="3.152782"
                                 y3="13.509038"
                                 z3="0.632774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.573672"
                                 y3="13.448641"
                                 z3="-1.026212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.245919"
                                 y3="12.173299"
                                 z3="-0.647978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.681844"
                                 y3="10.952228"
                                 z3="-0.110219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.899912"
                                 y3="10.405755"
                                 z3="-0.571646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.65033"
                                 y3="11.099691"
                                 z3="-1.511691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="7.59169"
                                 y3="10.666645"
                                 z3="-1.849862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.240221"
                                 y3="12.327602"
                                 z3="-2.041729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.026254"
                                 y3="12.834969"
                                 z3="-1.599525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.65884"
                                 y3="13.778628"
                                 z3="-2.005764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.591652"
                                 y3="10.965332"
                                 z3="-0.902941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.495909"
                                 y3="10.402715"
                                 z3="-1.129689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.344246"
                                 y3="11.561037"
                                 z3="-1.784911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.459063"
                                 y3="10.002404"
                                 z3="-0.63678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.407385"
                                 y3="9.19252"
                                 z3="0.494693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.609487"
                                 y3="8.255565"
                                 z3="0.684383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.590599"
                                 y3="8.163728"
                                 z3="-0.297729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.383486"
                                 y3="7.433868"
                                 z3="-0.161757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.595346"
                                 y3="8.965549"
                                 z3="-1.43371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.554022"
                                 y3="9.879784"
                                 z3="-1.581398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.526128"
                                 y3="10.521217"
                                 z3="-2.457161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.667221"
                                 y3="12.686543"
                                 z3="0.512667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.14847"
                                 y3="11.967426"
                                 z3="0.648412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.430294"
                                 y3="13.2981"
                                 z3="-0.364294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.752783"
                                 y3="13.531161"
                                 z3="1.746087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.020266"
                                 y3="12.877302"
                                 z3="2.960227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.881591"
                                 y3="13.58642"
                                 z3="4.162926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.567431"
                                 y3="14.945392"
                                 z3="4.103478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.467447"
                                 y3="15.489589"
                                 z3="5.040239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.371409"
                                 y3="15.625297"
                                 z3="2.904105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.449955"
                                 y3="14.885505"
                                 z3="1.724266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.25836"
                                 y3="15.367929"
                                 z3="0.768717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a39"
                                 x3="4.019506"
                                 y3="12.126706"
                                 z3="2.573435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="4.127769"
                                 y3="12.435817"
                                 z3="3.990841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="4.977543"
                                 y3="11.415397"
                                 z3="3.401681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.514735"
                                 y3="13.432126"
                                 z3="4.179378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.272902"
                                 y3="12.113485"
                                 z3="4.569862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-0.63798"
                                 y3="7.358961"
                                 z3="1.890623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.30906"
                                 y3="6.827211"
                                 z3="2.015821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.813058"
                                 y3="7.924446"
                                 z3="2.811214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.435329"
                                 y3="6.621388"
                                 z3="1.793643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="1.037636"
                                 y3="12.903139"
                                 z3="5.49583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.103813"
                                 y3="11.819961"
                                 z3="5.380258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.940301"
                                 y3="13.242342"
                                 z3="6.01998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.187615"
                                 y3="13.123463"
                                 z3="6.14884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="0.085097"
                                 y3="17.104738"
                                 z3="2.875205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.297885"
                                 y3="17.454793"
                                 z3="3.837075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.991226"
                                 y3="17.679381"
                                 z3="2.653285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.652234"
                                 y3="17.353358"
                                 z3="2.106808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="-2.693631"
                                 y3="8.858754"
                                 z3="-2.452384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.911494"
                                 y3="7.813888"
                                 z3="-2.6887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.617222"
                                 y3="9.307415"
                                 z3="-2.072682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-2.429314"
                                 y3="9.372132"
                                 z3="-3.379269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="6.368031"
                                 y3="9.091213"
                                 z3="-0.020949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="6.613404"
                                 y3="9.170579"
                                 z3="1.043021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="5.5860"
                                 y3="8.326325"
                                 z3="-0.10378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="7.257185"
                                 y3="8.73758"
                                 z3="-0.548079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a64"
                                 x3="7.078868"
                                 y3="13.055067"
                                 z3="-3.066427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="8.088823"
                                 y3="13.229184"
                                 z3="-2.695398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="7.163718"
                                 y3="12.476845"
                                 z3="-3.990158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="6.63812"
                                 y3="14.025701"
                                 z3="-3.31509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="6.00969"
                                 y3="11.644734"
                                 z3="3.160821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a69"
                                 x3="4.638297"
                                 y3="9.950425"
                                 z3="3.592149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="5.211031"
                                 y3="9.33388"
                                 z3="2.898315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="4.854968"
                                 y3="9.65589"
                                 z3="4.62014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a72"
                                 x3="3.256227"
                                 y3="9.742282"
                                 z3="3.330325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a73"
                                 x3="2.382221"
                                 y3="9.255784"
                                 z3="4.431258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a74"
                                 x3="2.805626"
                                 y3="9.425742"
                                 z3="5.565704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a75"
                                 x3="1.359155"
                                 y3="8.729088"
                                 z3="3.972606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="4.206455"
                                 y3="9.338839"
                                 z3="0.882311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a72" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a76" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a60" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a64" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a52" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a41 a69" order="S"/>
                           <bond atomRefs2="a41 a68" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a73 a75" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                        </bondArray>
                        <formula concise="C 31 H 36 Al 1 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">525.3157379999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H31NO3.C4H5O4.Al/c1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;5-4(6)8-2-3-1-7-3;/h7-12,29H,13-15H2,1-6H3;3H,1-2H2;/q-2;;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,52,56,60,48,44,12,34,23,15,37,26,6,28,17,14,36,25,11,33,22,9,31,20,10,32,21,2,3,5,4;40,69,41,73,74,75,39,72;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(5,6);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4.3,5.1,6.1;/rA:76Al6N4O3OOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3C3O1O1H/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s1s69;s72;s73;s73;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0935186 0.0877157 0.0745488</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="144">-19.20362 -19.19800 -19.18220 -14.50472 -10.40694 -10.38875 -10.38112 -10.36821 -10.36076 -10.34148 -10.33362 -10.33144 -10.32987 -10.32746 -10.32695 -10.32357 -10.31653 -10.30770 -10.30547 -10.30213 -10.28905 -10.28849 -10.28766 -10.28651 -10.28563 -10.28304 -10.28257 -10.28257 -10.28035 -10.28005 -10.27906 -10.27719 -10.27633 -10.27377 -10.26472 -4.26536 -2.80607 -2.80564 -2.80454 -1.26873 -1.22608 -1.17862 -1.09107 -1.08668 -1.06174 -1.03409 -1.02840 -0.97822 -0.94212 -0.93641 -0.90259 -0.89269 -0.87646 -0.86229 -0.86042 -0.85489 -0.85083 -0.82245 -0.80464 -0.80144 -0.79523 -0.79058 -0.77072 -0.76335 -0.75096 -0.74350 -0.73632 -0.72852 -0.71924 -0.70819 -0.67110 -0.66800 -0.66239 -0.65832 -0.64983 -0.64351 -0.63714 -0.62880 -0.61885 -0.59378 -0.58531 -0.58104 -0.57629 -0.56286 -0.56188 -0.55809 -0.55158 -0.54616 -0.54451 -0.53779 -0.53210 -0.52081 -0.51424 -0.51278 -0.50796 -0.50619 -0.50064 -0.49869 -0.49746 -0.49326 -0.49140 -0.48950 -0.48902 -0.48461 -0.48309 -0.48233 -0.47923 -0.47784 -0.47289 -0.47118 -0.46712 -0.46449 -0.46268 -0.46096 -0.46083 -0.45326 -0.44846 -0.44159 -0.43769 -0.43555 -0.43382 -0.42865 -0.42429 -0.41948 -0.41774 -0.41359 -0.40700 -0.40432 -0.40060 -0.39870 -0.38732 -0.38098 -0.36380 -0.34637 -0.33432 -0.32848 -0.32223 -0.31561 -0.30819 -0.30713 -0.29966 -0.28053 -0.26259 -0.24874</array>
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">16.7109 9.0057 -12.0265</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">22.4720</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.0737 -37.3034 -279.3624</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">191.4696 -0.2056 -107.5224</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.8394 109.6098 -132.4492 191.4696 -0.2056 -107.5224</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-869.2710 -4633.7386 -1172.3405 1712.8410 -1469.0387 -238.6751 -499.5050 -2951.7592 -1252.5935 33.4826</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11740.2499 -136272.7926 -11669.4556 -10663.3834 -1149.5251 8476.9728 -19064.3179 -1867.1184 -12880.6578 -20905.2636 -3749.3124 -34205.0989 -2935.6235 202.1258 -5337.3691</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="Al"
                                 id="a1"
                                 x3="2.297936"
                                 y3="10.691241"
                                 z3="1.871701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.858794"
                                 y3="11.8607"
                                 z3="0.153059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.944648"
                                 y3="10.161412"
                                 z3="0.740977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.626101"
                                 y3="9.184797"
                                 z3="1.173645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.035209"
                                 y3="11.47353"
                                 z3="2.872241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.961082"
                                 y3="12.769183"
                                 z3="-0.253024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="3.117858"
                                 y3="13.47645"
                                 z3="0.564518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.62056"
                                 y3="13.348598"
                                 z3="-1.120964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.278752"
                                 y3="12.122105"
                                 z3="-0.617576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.738296"
                                 y3="10.896815"
                                 z3="-0.148603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.972404"
                                 y3="10.35564"
                                 z3="-0.523773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.767476"
                                 y3="11.101509"
                                 z3="-1.387665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="7.730083"
                                 y3="10.697073"
                                 z3="-1.692802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.362431"
                                 y3="12.350187"
                                 z3="-1.869485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.119124"
                                 y3="12.835285"
                                 z3="-1.479472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.776544"
                                 y3="13.794816"
                                 z3="-1.860308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.520887"
                                 y3="10.966053"
                                 z3="-1.001473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.430562"
                                 y3="10.426731"
                                 z3="-1.278731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.251863"
                                 y3="11.601489"
                                 z3="-1.855059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.411424"
                                 y3="9.995511"
                                 z3="-0.706013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.540582"
                                 y3="9.129507"
                                 z3="0.390038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.461336"
                                 y3="8.175173"
                                 z3="0.647903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.570536"
                                 y3="8.128178"
                                 z3="-0.193762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.347184"
                                 y3="7.391816"
                                 z3="0.010033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.726076"
                                 y3="8.992146"
                                 z3="-1.283924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.719269"
                                 y3="9.925316"
                                 z3="-1.521069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.807449"
                                 y3="10.614263"
                                 z3="-2.359619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.655132"
                                 y3="12.706178"
                                 z3="0.428086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.191453"
                                 y3="12.018065"
                                 z3="0.49913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.482962"
                                 y3="13.358074"
                                 z3="-0.437589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.733233"
                                 y3="13.508484"
                                 z3="1.691786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.84398"
                                 y3="12.800659"
                                 z3="2.902712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.725432"
                                 y3="13.494046"
                                 z3="4.119037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.575075"
                                 y3="14.883692"
                                 z3="4.082414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.495757"
                                 y3="15.417474"
                                 z3="5.029018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.523918"
                                 y3="15.608474"
                                 z3="2.891382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.590552"
                                 y3="14.891461"
                                 z3="1.693837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.513432"
                                 y3="15.416409"
                                 z3="0.742884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.691935"
                                 y3="12.096425"
                                 z3="2.408615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="3.857264"
                                 y3="12.523347"
                                 z3="3.790586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="4.796818"
                                 y3="11.577981"
                                 z3="3.203028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.110564"
                                 y3="13.574474"
                                 z3="3.874729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.107785"
                                 y3="12.136368"
                                 z3="4.472332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-0.293343"
                                 y3="7.2300"
                                 z3="1.805761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.419135"
                                 y3="6.431764"
                                 z3="1.557307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.114263"
                                 y3="7.750833"
                                 z3="2.677976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.244401"
                                 y3="6.755435"
                                 z3="2.068901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="0.750845"
                                 y3="12.758949"
                                 z3="5.434342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.934588"
                                 y3="11.69234"
                                 z3="5.286841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.526943"
                                 y3="13.154534"
                                 z3="6.100577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.206919"
                                 y3="12.865922"
                                 z3="5.958186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="0.407503"
                                 y3="17.112545"
                                 z3="2.889638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.003479"
                                 y3="17.482717"
                                 z3="3.837565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.385049"
                                 y3="17.589553"
                                 z3="2.741964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.247688"
                                 y3="17.462347"
                                 z3="2.08415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="-2.958549"
                                 y3="8.9261"
                                 z3="-2.151771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.226244"
                                 y3="7.8896"
                                 z3="-2.386127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.825352"
                                 y3="9.378167"
                                 z3="-1.653239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-2.809289"
                                 y3="9.457063"
                                 z3="-3.097631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="6.414175"
                                 y3="9.009819"
                                 z3="-0.013551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="6.549421"
                                 y3="9.016807"
                                 z3="1.073652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="5.687956"
                                 y3="8.222125"
                                 z3="-0.248245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="7.366087"
                                 y3="8.725155"
                                 z3="-0.468849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a64"
                                 x3="7.248813"
                                 y3="13.132501"
                                 z3="-2.803277">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="8.242849"
                                 y3="13.282993"
                                 z3="-2.367821">
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                           </atom>
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                                 id="a66"
                                 x3="7.38687"
                                 y3="12.60101"
                                 z3="-3.751991">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="6.822391"
                                 y3="14.114878"
                                 z3="-3.025794">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="5.767715"
                                 y3="11.918021"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a69"
                                 x3="4.637012"
                                 y3="10.107944"
                                 z3="3.502633">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="5.214715"
                                 y3="9.500815"
                                 z3="2.806639">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="4.94457"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
                                 id="a72"
                                 x3="3.259708"
                                 y3="9.759432"
                                 z3="3.358499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a73"
                                 x3="2.511992"
                                 y3="9.413358"
                                 z3="4.596955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a74"
                                 x3="3.076043"
                                 y3="9.782683"
                                 z3="5.624229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a75"
                                 x3="1.478263"
                                 y3="8.82095"
                                 z3="4.336253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="3.71675"
                                 y3="9.281504"
                                 z3="0.389445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a72" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a76" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a60" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a64" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a52" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a69" order="S"/>
                           <bond atomRefs2="a41 a68" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a73 a75" order="S"/>
                        </bondArray>
                        <formula concise="C 31 H 36 Al 1 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">525.3157379999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H31NO3.C4H5O4.Al/c1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;5-4(6)8-2-3-1-7-3;/h7-12,29H,13-15H2,1-6H3;3H,1-2H2;/q-2;;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,52,56,60,48,44,12,34,23,15,37,26,6,28,17,14,36,25,11,33,22,9,31,20,10,32,21,2,3,5,4;40,69,41,73,74,75,39,72;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(5,6);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4.3,5.1,6.1;/rA:76Al6N4O3OOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3C3O1O1H/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s1s69;s72;s73;s73;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0953802 0.0879184 0.0747004</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= 643 643 643 644 645 MxSgAt= 76 MxSgA2= 76.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0828709700</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0805222984</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0819476125</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0826968893</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0824546202</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0828312476</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0825845838</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0827852116</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0829877245</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0830173921</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0829698031</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0833599637</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0834335929</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836084756</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0834403570</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0833679045</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0833623364</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0834714299</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0835189283</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836458296</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0837052822</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0837205043</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0837101595</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836914989</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836785480</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836837371</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836915891</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0837027976</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0837082062</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0837062331</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0837028177</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836987162</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836966307</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </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="8">NBasis= 676 RedAO= T EigKep= 2.82D-04 NBF= 676</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 676 1.00D-06 EigRej= -1.00D+00 NBFU= 676</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= 657 657 659 660 660 MxSgAt= 76 MxSgA2= 76.</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">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">-2025.80124541058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.06802187469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266776464116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.27993951978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211917645085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36534992866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085410408881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36862161608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003271687421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36873748947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115873385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36875795907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020469607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36875971790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001758826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36876000067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36876004803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36876005798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36876005925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36876005920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.36876005926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-2026.36876006</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.009428443412e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.553205955639e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.097216666412e+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=     1399094 IEndB=     1399094 NGot=  2952790016 MDV=  2951865215</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2951865215 LenY=  2951407563</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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.57458009e+00 3.54311688e+00 -4.73157007e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="76">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="76">13 7 8 8 8 6 1 1 6 6 6 6 1 6 6 1 6 1 1 6 6 6 6 1 6 6 1 6 1 1 6 6 6 6 1 6 6 1 8 6 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 1 1 8 6 8 8 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.092327401 -0.019197432 0.028179166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012273138 0.005132034 0.000976126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010383759 -0.011679136 0.016361743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010406665 0.011249426 -0.041751340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001029771 0.013063497 0.002652415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006733039 0.001428788 -0.001142581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001737 0.001235896 0.000742754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001196952 0.001200509 -0.001727482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008183298 -0.007151214 0.011803759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053602983 0.032349558 -0.057861246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006392292 0.000734662 0.006884347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002123305 0.001700152 -0.002656229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001586056 -0.000176054 0.001028579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000929807 -0.001829556 0.000233974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123084 0.000715109 0.000285425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030600 -0.002480610 0.001816757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006996499 -0.010063288 0.001335520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001589325 -0.000472163 -0.001596258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965665 0.002438538 -0.002399900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008136672 0.004155022 -0.011447080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064855768 0.016049738 0.048231057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007494249 -0.005147286 -0.002439858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000749170 -0.003789236 0.004222356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002324612 -0.001610762 -0.000330589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003909555 0.004150838 -0.004231785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003529593 0.001515914 -0.003810304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000950169 0.001042033 -0.002853046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002126398 -0.002311923 0.004718795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002529454 -0.000141772 -0.001117553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303098 0.000146585 -0.001687632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195943 0.001405152 -0.002465879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005322236 -0.009854697 0.000351516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001489956 0.002071275 0.002644244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064939 0.000080841 0.001174604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008634 0.000759149 0.001075838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001015932 0.001518396 -0.000136814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324740 0.000481125 -0.001335401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000311556 0.000767610 -0.001040760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001212702 -0.002332035 -0.009957142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002198486 0.000811664 0.001720926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004492695 -0.004277453 0.003440853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000369778 -0.000465013 -0.001080429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001340477 -0.000700433 0.000853908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214437 0.002683107 0.000196627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139561 0.001742203 0.001477796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003564996 0.000226378 -0.000098892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002641522 -0.002738888 -0.000931159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001463466 -0.000199069 0.000270471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512700 -0.001206688 -0.000655036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268926 0.000148504 0.000413127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831272 0.000613439 0.000724506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330634 -0.001013531 -0.000038018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000525255 0.000695863 0.001203132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915421 0.001106943 -0.000258278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000922723 0.000569148 -0.000910875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139454 -0.000109325 0.000894317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001130526 -0.001575604 -0.001228198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002503898 0.000423944 -0.000800519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044066 0.000688261 -0.001861671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829988 -0.000928978 0.002708071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002750103 0.000552787 0.001636560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002204762 -0.004503411 -0.002862996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001475184 -0.001166096 0.000174357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005627704 0.000055586 0.002124940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003381889 0.000107669 0.001483772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130641 -0.001298307 -0.001375162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149565 -0.000462670 0.000031693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000961159 0.000399912 -0.000462840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001075327 0.003159151 0.004122895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002894525 -0.001971881 0.001419981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093767 -0.000725059 -0.000011522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026203405 0.009405084 -0.017300448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060167261 -0.031814202 0.003491342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016768139 0.009153274 0.001751352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029527478 0.012137987 0.020010843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211135 -0.016678984 -0.003005525</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092327401</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012573193</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">-2026.42298692493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.42298910908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002184150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.42298924375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.42298925705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.42298925965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.42298925991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2026.42298926008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</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">-2026.42298926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.009225568831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.555014324315e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.106261882857e+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=     1399094 IEndB=     1399094 NGot=  2952790016 MDV=  2951865215</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2951865215 LenY=  2951407563</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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT161367.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2016-01-22T16:24:30.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="76">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="76">Al N O O O C H H C C C C H C C H C H H C C C C H C C H C H H C C C C H C C H O C C H H C H H H C H H H C H H H C H H H C H H H C H H H H C H H O C O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="76">1.094972 -0.558620 -0.715343 -0.678450 -0.662396 -0.236750 0.250506 0.216127 0.098892 0.289712 0.109850 -0.285409 0.199098 0.144343 -0.295867 0.204838 -0.233855 0.220936 0.202361 0.055821 0.313580 0.060552 -0.315475 0.162278 0.135414 -0.330872 0.166226 -0.225028 0.228836 0.196712 0.042569 0.307469 0.080987 -0.302892 0.167698 0.126406 -0.311486 0.173969 -0.508019 -0.151820 0.032597 0.250327 0.248330 -0.537663 0.174301 0.194263 0.157697 -0.612314 0.210887 0.182241 0.186823 -0.590182 0.185124 0.186025 0.184361 -0.590366 0.182283 0.185139 0.181596 -0.657485 0.224304 0.209289 0.228569 -0.590242 0.200911 0.202133 0.195541 0.255901 -0.127529 0.206256 0.241967 -0.574424 0.750763 -0.601533 -0.552912 0.539146</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="144">-19.23647 -19.20837 -19.20429 -14.50223 -10.41594 -10.37596 -10.37155 -10.36456 -10.35195 -10.34012 -10.33855 -10.33819 -10.33213 -10.32767 -10.32429 -10.32070 -10.31352 -10.30264 -10.30101 -10.29481 -10.29372 -10.29257 -10.29231 -10.29217 -10.29174 -10.28938 -10.28922 -10.28793 -10.28735 -10.28636 -10.28447 -10.28119 -10.28015 -10.27528 -10.26897 -4.26222 -2.80295 -2.80253 -2.80137 -1.22118 -1.19542 -1.18093 -1.10158 -1.09508 -1.09351 -1.05529 -1.05146 -0.97208 -0.94499 -0.94313 -0.89526 -0.88360 -0.87893 -0.86386 -0.85860 -0.85682 -0.85336 -0.80782 -0.79681 -0.79548 -0.78707 -0.78571 -0.77212 -0.76704 -0.75458 -0.75125 -0.72791 -0.71519 -0.69754 -0.68764 -0.67153 -0.66717 -0.65865 -0.64984 -0.64804 -0.64521 -0.63384 -0.62176 -0.60174 -0.58952 -0.58574 -0.57844 -0.57647 -0.56901 -0.56076 -0.55503 -0.55231 -0.54619 -0.54014 -0.52812 -0.51997 -0.51829 -0.51267 -0.51199 -0.50837 -0.50411 -0.50128 -0.50038 -0.49737 -0.49374 -0.49308 -0.49046 -0.48956 -0.48593 -0.48448 -0.48268 -0.48199 -0.47876 -0.47466 -0.47358 -0.47100 -0.46724 -0.46552 -0.46421 -0.46126 -0.45527 -0.45189 -0.44977 -0.44252 -0.43727 -0.43147 -0.42850 -0.42557 -0.42053 -0.41650 -0.41478 -0.41066 -0.40948 -0.40826 -0.39976 -0.39385 -0.38428 -0.38290 -0.35413 -0.34994 -0.34257 -0.32512 -0.32354 -0.31526 -0.31049 -0.30794 -0.30311 -0.27245 -0.26850</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="527">0.05561 0.06452 0.07027 0.07994 0.09029 0.09419 0.12278 0.14622 0.15716 0.17453 0.17581 0.17848 0.18419 0.18898 0.19797 0.20002 0.20498 0.20909 0.21164 0.21598 0.21941 0.22122 0.22278 0.22370 0.22633 0.22857 0.22959 0.23609 0.23902 0.24220 0.24407 0.24552 0.25122 0.25651 0.25835 0.25972 0.26268 0.26531 0.26627 0.27333 0.27639 0.27800 0.28339 0.28461 0.28698 0.28913 0.29251 0.29428 0.29479 0.29965 0.30705 0.31411 0.31577 0.32176 0.32698 0.33036 0.33206 0.33842 0.33986 0.34344 0.34871 0.35283 0.35664 0.36003 0.36416 0.36896 0.37108 0.37807 0.38566 0.38675 0.39363 0.41104 0.41989 0.43070 0.43748 0.44010 0.45282 0.45568 0.45807 0.46516 0.46997 0.47405 0.47705 0.48016 0.48855 0.49862 0.50241 0.51319 0.51627 0.53070 0.54540 0.56033 0.56572 0.56660 0.57274 0.57532 0.57897 0.59255 0.59387 0.60106 0.60918 0.61719 0.61958 0.62318 0.63045 0.63162 0.63964 0.64301 0.64556 0.64700 0.65252 0.65749 0.65879 0.66055 0.66114 0.67229 0.67601 0.67695 0.68194 0.68457 0.68866 0.69102 0.69640 0.69804 0.70510 0.71039 0.71335 0.71544 0.72021 0.72545 0.73084 0.73564 0.73780 0.73990 0.74268 0.74919 0.75616 0.75925 0.76446 0.77035 0.77560 0.78106 0.78972 0.79979 0.80304 0.80914 0.81037 0.81578 0.81974 0.82113 0.82987 0.83611 0.84034 0.84225 0.84624 0.84719 0.85518 0.85964 0.86346 0.86848 0.87161 0.87739 0.88671 0.88967 0.89301 0.89580 0.90696 0.91328 0.91465 0.91871 0.92384 0.92948 0.93193 0.93962 0.94331 0.94749 0.94878 0.95255 0.95593 0.96037 0.96490 0.96791 0.97625 0.97756 0.97965 0.98403 0.98793 0.99052 0.99454 0.99742 0.99890 1.00992 1.01257 1.01550 1.01799 1.01870 1.02141 1.02597 1.02781 1.03526 1.04535 1.04911 1.05670 1.05985 1.06024 1.06647 1.06914 1.07081 1.07511 1.07934 1.08647 1.09496 1.09782 1.10249 1.10516 1.11001 1.12231 1.12519 1.13212 1.14674 1.15206 1.15502 1.16147 1.17334 1.17577 1.19312 1.19787 1.20743 1.20822 1.21728 1.22302 1.23039 1.23475 1.24223 1.24474 1.26131 1.26295 1.26834 1.27113 1.28198 1.28768 1.28980 1.29599 1.30046 1.30784 1.30945 1.31499 1.32303 1.33151 1.33381 1.33987 1.35033 1.35636 1.36721 1.37023 1.37157 1.37917 1.38751 1.39144 1.41039 1.41641 1.42502 1.42633 1.44051 1.44306 1.45524 1.45748 1.46240 1.47516 1.47984 1.48392 1.48689 1.49230 1.49663 1.50069 1.50810 1.52234 1.54116 1.54517 1.55904 1.56718 1.56963 1.57312 1.58241 1.59155 1.59410 1.60731 1.61157 1.61650 1.63081 1.63165 1.64170 1.64291 1.65200 1.66370 1.67905 1.69927 1.71668 1.72626 1.73758 1.75308 1.75827 1.76790 1.77569 1.79521 1.81144 1.82219 1.83548 1.84293 1.85342 1.86438 1.86880 1.88069 1.88342 1.88486 1.88797 1.89691 1.90190 1.90356 1.91525 1.92213 1.92599 1.92937 1.93399 1.93776 1.93972 1.94488 1.94921 1.95176 1.95676 1.96410 1.96653 1.97024 1.97135 1.97259 1.98008 1.98152 1.98480 1.98860 1.99269 1.99311 1.99948 2.00363 2.00490 2.00873 2.01189 2.01883 2.02976 2.03737 2.04813 2.05255 2.05909 2.06621 2.07186 2.07631 2.08204 2.08907 2.09362 2.10496 2.11932 2.12387 2.13166 2.14282 2.14768 2.15170 2.16070 2.16855 2.17536 2.18254 2.19054 2.19367 2.20533 2.20635 2.21704 2.22064 2.22774 2.24071 2.24430 2.24751 2.25761 2.26088 2.26412 2.27233 2.27429 2.28210 2.28593 2.29723 2.30362 2.31255 2.32047 2.32884 2.33372 2.34053 2.35009 2.35895 2.37002 2.37125 2.37644 2.38444 2.39028 2.39351 2.39635 2.40268 2.40431 2.41026 2.41778 2.42265 2.42746 2.43327 2.43649 2.44712 2.44978 2.45631 2.45770 2.46725 2.46759 2.47447 2.47916 2.48378 2.48577 2.48853 2.49761 2.49958 2.50408 2.51168 2.52353 2.53948 2.55607 2.55888 2.56726 2.57645 2.60308 2.60572 2.61808 2.63064 2.65296 2.66647 2.67546 2.68823 2.69888 2.73147 2.75855 2.76422 2.76671 2.77281 2.77692 2.79274 2.79382 2.80500 2.82290 2.83222 2.84023 2.84116 2.85594 2.85778 2.87717 2.90535 2.91100 2.91548 2.93016 2.93322 2.93818 2.94660 2.96381 2.97667 2.98608 3.00388 3.00718 3.01790 3.02699 3.03776 3.04222 3.07151 3.08397 3.10272 3.11687 3.14110 3.16794 3.19889 3.22120 3.23237 3.28991 3.30601 3.31924 3.32441 3.52704 3.54092 3.54364 4.09449 4.17981 4.20311 4.21384 4.22648 4.23222 4.23825 4.25555 4.26633 4.28656 4.29875 4.32271 4.32641 4.33730 4.35412 4.36278 4.37698 4.37871 4.39206 4.42816 4.45626 4.46565 4.49045 4.53666 4.54679 4.56623 4.57410 4.58067 4.58875 4.60284 4.63392 4.65738 4.67159 4.73081 4.74303 4.87120 4.91713 4.96599 5.00680</array>
                  </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="76">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="76">Al N O O O C H H C C C C H C C H C H H C C C C H C C H C H H C C C C H C C H O C C H H C H H H C H H H C H H H C H H H C H H H C H H H H C H H O C O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="76">1.154864 -0.555928 -0.729933 -0.700533 -0.680822 -0.211037 0.237405 0.206850 0.117929 0.232917 0.117225 -0.299391 0.194254 0.154000 -0.311878 0.197178 -0.245136 0.209610 0.203055 0.050823 0.348566 0.070594 -0.301180 0.171054 0.129107 -0.311332 0.177148 -0.240286 0.229124 0.196234 0.056049 0.308673 0.081727 -0.299871 0.172396 0.126779 -0.306192 0.177784 -0.517295 -0.160007 0.033939 0.245293 0.241778 -0.601461 0.176350 0.232546 0.170885 -0.609757 0.214372 0.182992 0.189999 -0.590204 0.186565 0.187950 0.185796 -0.590541 0.185585 0.189534 0.184059 -0.607761 0.214444 0.200995 0.207716 -0.591326 0.197570 0.199436 0.194113 0.251104 -0.102124 0.214410 0.236003 -0.585364 0.769895 -0.602555 -0.566058 0.503299</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">4.64368367e+00 3.43190446e+00 -5.05236173e+00</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">11.8031 8.7230 -12.8418</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">19.5017</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.6898 -37.1405 -286.1252</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">143.6463 -9.7222 -115.5171</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6287 121.1780 -127.8067 143.6463 -9.7222 -115.5171</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1026.5981 -4515.9020 -1210.7128 1255.6839 -1740.4346 -299.7967 -562.9207 -3033.6453 -1312.3382 -61.6864</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12665.4007 -132545.5029 -11649.5741 -12206.3713 -1400.3322 4252.1018 -19173.9018 -2082.2628 -13333.4734 -23585.6537 -4085.2815 -35069.8531 -3554.2674 -713.7405 -6074.9862</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">-2026.4229893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.628E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.002141</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9282794,90.0928567,-95.0211361,106.7974972,-7.228252,-85.8841553</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C31H36Al1N1O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">4.6436837 3.4319045 -5.0523617</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Al"
                        id="a1"
                        x3="2.29793562"
                        y3="10.69124084"
                        z3="1.87170086">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006334 0.000004925 0.000006946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011497 -0.000003965 -0.000009600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017253 -0.000008875 -0.000007662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001400 0.000000169 -0.000010488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000959 -0.000009131 0.000005236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007234 0.000005982 0.000005598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000541 0.000003562 0.000007165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001356 0.000010212 0.000007470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003157 0.000008171 0.000001195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004763 0.000014548 -0.000002618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003451 0.000013746 -0.000005339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000294 0.000011207 -0.000002684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000570 0.000016042 -0.000002610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000008 0.000016438 0.000002778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001485 0.000011869 0.000006994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002406 0.000014092 0.000009634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001502 0.000011491 -0.000000714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001338 0.000010461 -0.000003734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000461 0.000011926 0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003408 0.000005846 -0.000003109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001332 0.000001218 -0.000016181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007017 -0.000000629 -0.000008927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001805 0.000002909 -0.000012644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003996 -0.000000471 -0.000016184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004574 0.000004997 -0.000008444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000806 0.000008166 -0.000007200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000531 0.000010320 -0.000003649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005838 -0.000002645 0.000013713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000710 -0.000001851 0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002616 0.000003124 0.000005454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004475 0.000003763 -0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001673 -0.000012018 0.000010102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002806 -0.000014142 0.000009842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006289 -0.000012204 0.000010358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004271 -0.000017313 0.000015799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003017 -0.000009132 0.000020573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000508 -0.000007211 0.000013032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003655 0.000000094 0.000015821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002040 -0.000005231 0.000012230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002080 -0.000014163 -0.000005596</array>
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                        x3="3.259708"
                        y3="9.759432"
                        z3="3.358499">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a73"
                        x3="2.511992"
                        y3="9.413358"
                        z3="4.596955">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a74"
                        x3="3.076043"
                        y3="9.782683"
                        z3="5.624229">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a75"
                        x3="1.478263"
                        y3="8.82095"
                        z3="4.336253">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a76"
                        x3="3.71675"
                        y3="9.281504"
                        z3="0.389445">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a72" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a76" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a60" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a64" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a69" order="S"/>
                  <bond atomRefs2="a41 a68" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
               </bondArray>
               <formula concise="C 31 H 36 Al 1 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">525.3157379999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H31NO3.C4H5O4.Al/c1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;5-4(6)8-2-3-1-7-3;/h7-12,29H,13-15H2,1-6H3;3H,1-2H2;/q-2;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,52,56,60,48,44,12,34,23,15,37,26,6,28,17,14,36,25,11,33,22,9,31,20,10,32,21,2,3,5,4;40,69,41,73,74,75,39,72;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(5,6);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4.3,5.1,6.1;/rA:76Al6N4O3OOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3C3O1O1H/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s1s69;s72;s73;s73;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">IC</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">27 14 16 16 16 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 16 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 16 12 16 16 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="76">26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">5 2 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="76">-11.5300000 -4.5500000 -5.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -5.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -5.6000000 -5.6000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "After-TS3F.chk"</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="82">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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">1 1 1 1 1 2 2 2 3 3 4 5 6 6 6 9 9 10 11 11 12 12 14 14 15 17 17 17 20 20 21 22 22 23 23 25 25 26 28 28 28 31 31 32 33 33 34 34 36 36 37 39 39 40 40 40 41 41 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60 64 64 64 69 69 69 72 73 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 3 4 5 72 6 17 28 10 76 21 32 7 8 9 10 15 11 12 60 13 14 15 64 16 18 19 20 21 26 22 23 44 24 25 26 56 27 29 30 31 32 37 33 34 48 35 36 37 52 38 40 41 41 42 43 68 69 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 70 71 72 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="82">2.1247 2.0666 1.7911 1.791 2.001 1.485 1.4992 1.4964 1.4007 0.9746 1.3399 1.3412 1.0923 1.0977 1.5126 1.3901 1.3992 1.3988 1.391 1.5056 1.0878 1.3984 1.3904 1.5065 1.0877 1.0933 1.0976 1.5034 1.4028 1.3956 1.4075 1.3932 1.5041 1.0895 1.3997 1.3931 1.5088 1.0888 1.0933 1.0973 1.4989 1.407 1.3903 1.4051 1.3982 1.507 1.0896 1.3952 1.3974 1.5086 1.089 1.4558 1.4562 1.4566 1.0845 1.0846 1.0856 1.5087 1.0984 1.0946 1.095 1.0923 1.0967 1.0969 1.0949 1.0977 1.0956 1.0959 1.0974 1.0949 1.0956 1.0968 1.0929 1.0956 1.0962 1.0938 1.0894 1.0893 1.428 1.4875 1.2288 1.2196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="149">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 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">2 2 2 3 3 4 4 5 1 1 1 6 6 17 1 1 10 1 1 2 2 2 7 7 8 6 6 10 3 3 9 10 10 12 11 11 13 12 12 15 9 9 14 2 2 2 18 18 19 17 17 21 4 4 20 21 21 23 22 22 24 23 23 26 20 20 25 2 2 2 29 29 30 28 28 32 5 5 31 32 32 34 33 33 35 34 34 37 31 31 36 39 39 41 41 42 39 39 40 40 68 22 22 22 45 45 46 33 33 33 49 49 50 36 36 36 53 53 54 25 25 25 57 57 58 11 11 11 61 61 62 14 14 14 65 65 66 41 41 41 70 70 71 1 1 69 72 72 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 40 40 40 40 40 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60 64 64 64 64 64 64 69 69 69 69 69 69 72 72 72 73 73 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">3 4 5 4 72 5 72 72 6 17 28 17 28 28 10 76 76 21 32 7 8 9 8 9 9 10 15 15 9 11 11 12 60 60 13 14 14 15 64 64 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 44 44 24 25 25 26 56 56 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 48 48 35 36 36 37 52 52 36 38 38 42 43 42 43 43 68 69 68 69 69 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63 65 66 67 66 67 67 70 71 72 71 72 72 69 73 73 74 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="149">82.1388 94.0231 93.77 82.5312 84.5006 108.7021 94.4858 97.3072 113.8601 109.9415 109.1821 108.7713 107.5576 107.3021 131.6324 104.0342 112.1754 124.5066 123.055 107.3363 107.9908 116.7964 107.1292 109.4114 107.7871 125.7144 116.9772 117.2926 119.3214 117.8462 122.8323 117.608 120.9186 121.4723 118.7292 121.8204 119.4503 118.288 120.4537 121.2519 122.1426 118.4348 119.4194 107.5866 107.9785 113.5931 106.9961 110.2075 110.2243 118.9555 121.0369 119.9893 120.3995 119.8356 119.7465 118.6156 119.1837 122.1951 118.5126 122.5609 118.926 117.7589 120.7803 121.4502 121.3191 118.9178 119.7626 106.2119 108.4745 114.5482 107.6799 108.8115 110.8124 117.4142 121.8926 120.4794 119.3061 121.3328 119.3488 118.4798 120.8908 120.6283 118.1605 122.8613 118.9782 117.6 121.4506 120.9488 121.1019 119.0451 119.8451 112.6069 114.4308 120.6436 117.8871 117.2884 113.1309 112.0149 120.1603 118.9434 117.6035 110.7932 110.8545 111.1213 106.5278 107.6249 109.765 111.1792 111.4823 110.7646 108.3738 107.854 107.0147 111.38 111.3885 111.4266 107.3475 107.9315 107.1514 111.3428 111.4618 111.3645 107.0878 107.892 107.4789 111.5192 112.0354 110.3172 107.3771 107.9109 107.4879 111.0254 111.0246 111.2907 107.2366 108.1313 107.9688 111.0988 110.0308 108.6574 110.164 108.118 108.7049 115.1466 119.0371 117.2303 113.29 111.1671 135.5424</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A150 A151 A152 A153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">2 3 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">72 5 72 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">3 2 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">166.6394</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.9088</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.5923</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.9524</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="220">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 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="220">3 3 3 4 4 4 5 5 5 6 6 17 17 28 28 2 2 4 4 72 72 10 76 2 3 5 72 2 4 72 3 3 4 4 5 5 1 1 1 17 17 17 28 28 28 1 1 1 6 6 6 28 28 28 1 1 1 6 6 6 17 17 17 1 1 76 76 1 1 1 1 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 60 60 10 10 10 12 12 12 11 11 13 13 12 12 64 64 12 12 12 15 15 15 2 2 18 18 19 19 17 17 26 26 17 17 21 21 4 4 20 20 21 21 44 44 21 21 21 23 23 23 22 22 24 24 23 23 56 56 23 23 23 26 26 26 2 2 29 29 30 30 28 28 37 37 28 28 32 32 5 5 31 31 32 32 48 48 32 32 32 34 34 34 33 33 35 35 34 34 52 52 34 34 34 37 37 37 42 42 43 43 39 39 39 40 40 40 68 68 68 41 41 70 70 71 71 1 1 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="220">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 36 36 40 40 40 40 41 41 41 41 41 41 41 41 41 69 69 69 69 69 69 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="220">2 2 2 2 2 2 2 2 2 72 72 72 72 72 72 3 3 3 3 3 3 5 5 4 4 4 4 5 5 5 72 72 72 72 72 72 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 10 10 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 60 60 60 60 60 60 14 14 14 14 15 15 15 15 64 64 64 64 64 64 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 44 44 44 44 44 44 25 25 25 25 26 26 26 26 56 56 56 56 56 56 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 48 48 48 48 48 48 36 36 36 36 37 37 37 37 52 52 52 52 52 52 41 41 41 41 69 69 69 69 69 69 69 69 69 72 72 72 72 72 72 73 73 73 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="220">6 17 28 6 17 28 6 17 28 69 73 69 73 69 73 10 76 10 76 10 76 32 32 21 21 21 21 32 32 32 69 73 69 73 69 73 7 8 9 7 8 9 7 8 9 18 19 20 18 19 20 18 19 20 29 30 31 29 30 31 29 30 31 9 11 9 11 20 22 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 60 12 60 13 14 13 14 61 62 63 61 62 63 15 64 15 64 9 16 9 16 65 66 67 65 66 67 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 44 23 44 24 25 24 25 45 46 47 45 46 47 26 56 26 56 20 27 20 27 57 58 59 57 58 59 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 48 34 48 35 36 35 36 49 50 51 49 50 51 37 52 37 52 31 38 31 38 53 54 55 53 54 55 68 69 68 69 70 71 72 70 71 72 70 71 72 1 73 1 73 1 73 74 75 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="220">-54.2806 68.0485 -174.4872 -136.1602 -13.831 103.6332 114.767 -122.9039 -5.4396 -6.397 138.7697 112.0762 -102.757 -125.0571 20.1097 36.5588 -101.404 131.6954 -6.2674 -133.0335 89.0037 -8.5969 -148.6829 -36.8815 -118.3992 58.4776 157.757 -44.9775 -140.5173 122.2063 47.3912 -165.6003 129.4277 -83.5638 -121.0407 25.9677 -62.7867 -177.9866 60.4234 174.2426 59.0427 -62.5473 58.3298 -56.87 -178.46 -67.6044 177.2301 54.6608 57.6908 -57.4747 179.956 173.7681 58.6026 -63.9667 -68.6155 175.8788 51.5155 167.3782 51.8725 -72.4908 50.5014 -65.0043 170.6324 -14.7693 165.0871 120.6821 -59.4616 48.943 -132.6198 49.7176 -131.5676 -26.3823 155.107 95.753 -82.7578 -148.079 33.4103 0.0349 -179.814 178.5414 -1.3075 179.0774 -1.5671 0.438 179.7935 -178.8247 1.5367 1.0262 -178.6124 -179.8846 0.1473 -0.2481 179.7837 -64.134 56.2589 175.965 116.2415 -123.3656 -3.6595 -0.9561 179.9497 179.076 -0.0182 0.6541 -178.6953 179.7407 0.3913 -55.2246 63.9735 -175.7288 125.7084 -115.0934 5.2042 -56.0492 125.5046 64.7537 -113.6925 -177.3711 4.1827 1.1681 -177.2704 179.631 1.1924 177.4146 -2.3359 -1.0157 179.2338 -179.1395 0.0181 -0.6921 178.4656 -179.729 0.0045 1.14 -179.1265 -77.0052 41.048 163.3981 102.121 -139.8258 -17.4757 0.1827 -178.6516 179.9151 1.0808 0.3255 -179.9261 179.1516 -1.1 -43.9239 75.5874 -164.3905 137.2853 -103.2035 16.8187 -61.8731 123.4179 56.8022 -117.9068 175.0131 0.3041 7.9019 -170.8386 -177.3104 3.949 173.126 -5.8489 -1.4236 179.6015 177.7471 -2.6243 -3.5387 176.0899 -179.2709 0.6825 1.0994 -178.9471 3.7897 124.8386 -116.1144 -176.5897 -55.5407 63.5062 1.8049 -177.9109 -178.242 2.0422 -1.4259 177.5408 178.2913 -2.7419 -21.298 98.5182 -141.8829 158.9957 -81.1881 38.4108 0.8752 159.9004 -155.5303 3.4949 97.7943 -139.9338 -21.0276 164.6403 -73.0878 45.8184 -35.8013 86.4706 -154.6232 36.8483 -110.78 -83.8318 128.5399 156.5844 8.9561 -129.4218 50.8013 16.9127 -162.8642</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="220">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-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">Red2BG is reusing G-inverse.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="455">4.01506 3.90581 3.38467 3.38441 3.78119 2.80626 2.83301 2.82785 2.64702 1.84164 2.53214 2.53446 2.06420 2.07440 2.85834 2.62696 2.64408 2.64336 2.62853 2.84510 2.05563 2.64252 2.62749 2.84694 2.05546 2.06599 2.07420 2.84097 2.65098 2.63732 2.65981 2.63272 2.84226 2.05880 2.64500 2.63256 2.85124 2.05762 2.06599 2.07355 2.83252 2.65886 2.62730 2.65521 2.64230 2.84781 2.05909 2.63646 2.64069 2.85079 2.05783 2.75109 2.75189 2.75258 2.04938 2.04951 2.05143 2.85111 2.07572 2.06851 2.06920 2.06420 2.07241 2.07282 2.06908 2.07434 2.07049 2.07089 2.07375 2.06910 2.07039 2.07263 2.06531 2.07042 2.07147 2.06699 2.05863 2.05846 2.69855 2.81094 2.32202 2.30477 1.43355 1.64095 1.63665 1.44038 1.47488 1.89724 1.64916 1.69825 1.98727 1.91892 1.90547 1.89842 1.87726 1.87275 2.29731 1.81564 1.95778 2.17305 2.14769 1.87340 1.88481 2.03843 1.86975 1.90960 1.88124 2.19413 2.04163 2.04715 2.08262 2.05676 2.14380 2.05268 2.11039 2.12010 2.07222 2.12616 2.08481 2.06451 2.10232 2.11625 2.13180 2.06707 2.08426 1.87774 1.88457 1.98255 1.86743 1.92349 1.92379 2.07616 2.11251 2.09420 2.10137 2.09151 2.08998 2.07023 2.08015 2.13271 2.06844 2.13908 2.07565 2.05529 2.10800 2.11972 2.11741 2.07551 2.09025 1.85373 1.89323 1.99926 1.87936 1.89911 1.93407 2.04922 2.12748 2.10276 2.08227 2.11766 2.08304 2.06785 2.10993 2.10539 2.06229 2.14434 2.07656 2.05252 2.11973 2.11093 2.11362 2.07774 2.09169 1.96537 1.99721 2.10565 2.05753 2.04703 1.97453 1.95502 2.09722 2.07592 2.05257 1.93371 1.93480 1.93943 1.85922 1.87842 1.91577 1.94042 1.94573 1.93322 1.89146 1.88243 1.86776 1.94391 1.94410 1.94480 1.87357 1.88374 1.87016 1.94329 1.94538 1.94368 1.86902 1.88307 1.87588 1.94641 1.95532 1.92541 1.87409 1.88342 1.87603 1.93775 1.93775 1.94240 1.87163 1.88724 1.88441 1.93906 1.92040 1.89639 1.92274 1.88703 1.89725 2.00966 2.07776 2.04603 1.97726 1.94024 2.36568 2.90843 3.07020 2.95993 3.33273 -0.94746 1.18768 -3.04543 -2.37647 -0.24134 1.80874 2.00300 -2.14505 -0.09497 -0.11187 2.42194 1.95596 -1.79342 -2.18287 0.35094 0.63793 -1.76957 2.29833 -0.10918 -2.32200 1.55368 -0.15020 -2.59475 -0.64380 -2.06651 1.02056 2.75326 -0.78502 -2.45245 2.13289 0.82697 -2.89023 2.25872 -1.45848 -2.11275 0.45324 -1.09566 -3.10629 1.05476 3.04115 1.03052 -1.09161 1.01811 -0.99252 -3.11465 -1.17997 3.09320 0.95396 1.00694 -1.00307 3.14088 3.03289 1.02287 -1.11636 -1.19742 3.06983 0.89925 2.92145 0.90552 -1.26506 0.88157 -1.13436 2.97824 -0.25759 2.88153 2.10604 -1.03802 0.85435 -2.31447 0.86772 -2.29631 -0.46052 2.70700 1.67115 -1.44451 -2.58452 0.58300 0.00056 -3.13844 3.11615 -0.02285 3.12556 -0.02730 0.00766 3.13798 -3.12110 0.02692 0.01793 -3.11724 -3.13958 0.00258 -0.00445 3.13771 -1.11840 0.98283 3.07208 2.02987 -2.15209 -0.06284 -0.01671 3.14068 3.12545 -0.00035 0.01143 -3.11879 3.13709 0.00688 -0.96418 1.11621 -3.06737 2.19368 -2.00911 0.09049 -0.97816 2.19048 1.13024 -1.98429 -3.09562 0.07303 0.02032 -3.09407 3.13515 0.02076 3.09656 -0.04069 -0.01770 3.12824 -3.12660 0.00031 -0.01205 3.11486 -3.13687 0.00011 0.01987 -3.12634 -1.34352 0.71686 2.85229 1.78285 -2.43996 -0.30453 0.00313 -3.11814 3.14009 0.01882 0.00571 -3.14027 3.12684 -0.01914 -0.76718 1.31867 -2.86971 2.39549 -1.80185 0.29296 -1.08006 2.15387 0.99119 -2.05806 3.05436 0.00512 0.13796 -2.98164 -3.09460 0.06898 3.02154 -0.10212 -0.02492 3.13460 3.10228 -0.04575 -0.06176 3.07339 -3.12888 0.01187 0.01914 -3.12330 0.06590 2.17856 -2.02685 -3.08227 -0.96961 1.10817 0.03154 -3.10517 -3.11091 0.03557 -0.02486 3.09866 3.11187 -0.04779 -0.36971 1.72146 -2.47429 2.77693 -1.41509 0.67236 0.01527 2.79078 -2.71449 0.06102 1.70679 -2.44231 -0.36705 2.87345 -1.27565 0.79961 -0.62491 1.50917 -2.69876 0.64325 -1.93362 -1.46303 2.24328 2.73300 0.15613 -2.25918 0.88635 0.29505 -2.84261</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">0.000019 0.000002 0.003737 0.000386</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.821588e-08</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">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836966307</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Butanone</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">18.246000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.901089</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0953802 0.0879184 0.0747004</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="8">NBasis= 676 RedAO= T EigKep= 2.82D-04 NBF= 676</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 676 1.00D-06 EigRej= -1.00D+00 NBFU= 676</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= 657 657 659 660 660 MxSgAt= 76 MxSgA2= 76.</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="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">-2026.42298926007</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2026.42298926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.009225564158e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.555014324473e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.106261889108e+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=     1399094 IEndB=     1399094 NGot=  2952790016 MDV=  2951865215</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2951865215 LenY=  2951407563</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    76.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     77 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=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 18.2460, EpsInf= 1.9011)</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= 2952788576 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= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 231 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">231 vectors produced by pass 0 Test12= 7.85D-14 1.00D-09 XBig12= 1.70D+02 3.26D+00.</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">228 vectors produced by pass 1 Test12= 7.85D-14 1.00D-09 XBig12= 1.26D+01 7.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">228 vectors produced by pass 2 Test12= 7.85D-14 1.00D-09 XBig12= 2.47D-01 3.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">228 vectors produced by pass 3 Test12= 7.85D-14 1.00D-09 XBig12= 2.31D-03 3.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">228 vectors produced by pass 4 Test12= 7.85D-14 1.00D-09 XBig12= 1.43D-05 2.75D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">228 vectors produced by pass 5 Test12= 7.85D-14 1.00D-09 XBig12= 7.79D-08 1.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">188 vectors produced by pass 6 Test12= 7.85D-14 1.00D-09 XBig12= 4.15D-10 1.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 7 Test12= 7.85D-14 1.00D-09 XBig12= 2.09D-12 8.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 7.85D-14 1.00D-09 XBig12= 1.03D-14 6.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1578 with 231 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 481.34 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">467.434 9.253 502.527 -5.881 -41.262 474.069</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">373.377 5.766 405.576 1.424 -35.594 387.228</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">PT80670.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2016-01-22T19:13:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="144">-19.23647 -19.20837 -19.20429 -14.50224 -10.41594 -10.37596 -10.37155 -10.36456 -10.35195 -10.34012 -10.33855 -10.33819 -10.33213 -10.32767 -10.32429 -10.32070 -10.31352 -10.30264 -10.30101 -10.29481 -10.29372 -10.29257 -10.29231 -10.29217 -10.29174 -10.28938 -10.28922 -10.28793 -10.28735 -10.28636 -10.28447 -10.28119 -10.28015 -10.27528 -10.26897 -4.26222 -2.80295 -2.80253 -2.80137 -1.22118 -1.19542 -1.18093 -1.10158 -1.09508 -1.09351 -1.05529 -1.05146 -0.97208 -0.94499 -0.94313 -0.89526 -0.88360 -0.87893 -0.86386 -0.85860 -0.85682 -0.85336 -0.80782 -0.79681 -0.79548 -0.78707 -0.78571 -0.77212 -0.76704 -0.75458 -0.75125 -0.72791 -0.71519 -0.69754 -0.68764 -0.67153 -0.66717 -0.65865 -0.64984 -0.64804 -0.64521 -0.63384 -0.62176 -0.60174 -0.58952 -0.58574 -0.57844 -0.57647 -0.56901 -0.56076 -0.55503 -0.55231 -0.54619 -0.54014 -0.52812 -0.51997 -0.51829 -0.51267 -0.51199 -0.50837 -0.50411 -0.50128 -0.50038 -0.49737 -0.49374 -0.49308 -0.49046 -0.48956 -0.48593 -0.48448 -0.48268 -0.48199 -0.47876 -0.47466 -0.47358 -0.47100 -0.46724 -0.46552 -0.46421 -0.46126 -0.45527 -0.45189 -0.44977 -0.44252 -0.43727 -0.43147 -0.42850 -0.42557 -0.42053 -0.41650 -0.41478 -0.41066 -0.40948 -0.40826 -0.39976 -0.39385 -0.38428 -0.38290 -0.35413 -0.34994 -0.34257 -0.32512 -0.32354 -0.31526 -0.31049 -0.30794 -0.30311 -0.27245 -0.26850</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="527">0.05561 0.06452 0.07027 0.07994 0.09029 0.09419 0.12278 0.14622 0.15716 0.17453 0.17581 0.17848 0.18419 0.18898 0.19797 0.20002 0.20498 0.20909 0.21164 0.21598 0.21941 0.22122 0.22278 0.22370 0.22633 0.22857 0.22959 0.23609 0.23902 0.24220 0.24407 0.24552 0.25122 0.25651 0.25835 0.25972 0.26268 0.26531 0.26627 0.27333 0.27639 0.27800 0.28339 0.28461 0.28698 0.28913 0.29251 0.29428 0.29479 0.29965 0.30705 0.31411 0.31577 0.32176 0.32698 0.33036 0.33206 0.33842 0.33986 0.34344 0.34871 0.35283 0.35664 0.36003 0.36416 0.36896 0.37108 0.37807 0.38566 0.38675 0.39363 0.41104 0.41989 0.43070 0.43748 0.44010 0.45282 0.45568 0.45807 0.46516 0.46997 0.47405 0.47705 0.48016 0.48855 0.49862 0.50241 0.51319 0.51627 0.53070 0.54540 0.56033 0.56572 0.56660 0.57274 0.57532 0.57897 0.59255 0.59387 0.60106 0.60918 0.61719 0.61958 0.62318 0.63045 0.63162 0.63964 0.64301 0.64556 0.64700 0.65252 0.65749 0.65879 0.66055 0.66114 0.67229 0.67601 0.67695 0.68194 0.68457 0.68866 0.69102 0.69640 0.69804 0.70510 0.71039 0.71335 0.71544 0.72021 0.72545 0.73084 0.73564 0.73780 0.73990 0.74268 0.74919 0.75616 0.75925 0.76446 0.77035 0.77560 0.78106 0.78972 0.79979 0.80304 0.80914 0.81037 0.81578 0.81974 0.82113 0.82987 0.83611 0.84034 0.84225 0.84624 0.84719 0.85518 0.85964 0.86346 0.86848 0.87161 0.87739 0.88671 0.88967 0.89301 0.89580 0.90696 0.91328 0.91465 0.91871 0.92384 0.92948 0.93193 0.93962 0.94331 0.94749 0.94878 0.95255 0.95593 0.96037 0.96490 0.96791 0.97625 0.97756 0.97965 0.98403 0.98793 0.99052 0.99454 0.99742 0.99890 1.00992 1.01257 1.01550 1.01799 1.01870 1.02141 1.02597 1.02781 1.03526 1.04535 1.04911 1.05670 1.05985 1.06024 1.06647 1.06914 1.07081 1.07511 1.07934 1.08647 1.09496 1.09782 1.10249 1.10516 1.11001 1.12231 1.12519 1.13212 1.14674 1.15206 1.15502 1.16147 1.17334 1.17577 1.19312 1.19787 1.20743 1.20822 1.21728 1.22302 1.23039 1.23475 1.24223 1.24474 1.26131 1.26295 1.26834 1.27113 1.28198 1.28768 1.28980 1.29599 1.30046 1.30784 1.30945 1.31499 1.32303 1.33151 1.33381 1.33987 1.35033 1.35636 1.36721 1.37023 1.37157 1.37917 1.38751 1.39144 1.41039 1.41641 1.42502 1.42633 1.44051 1.44306 1.45524 1.45748 1.46240 1.47516 1.47984 1.48392 1.48689 1.49230 1.49663 1.50069 1.50810 1.52234 1.54116 1.54517 1.55904 1.56718 1.56963 1.57312 1.58241 1.59155 1.59410 1.60731 1.61157 1.61650 1.63081 1.63165 1.64170 1.64291 1.65200 1.66370 1.67905 1.69927 1.71668 1.72626 1.73758 1.75308 1.75827 1.76790 1.77569 1.79521 1.81144 1.82219 1.83548 1.84293 1.85342 1.86438 1.86880 1.88069 1.88342 1.88486 1.88797 1.89691 1.90190 1.90356 1.91525 1.92213 1.92599 1.92937 1.93399 1.93776 1.93972 1.94488 1.94921 1.95176 1.95676 1.96410 1.96653 1.97024 1.97135 1.97259 1.98008 1.98152 1.98480 1.98860 1.99269 1.99311 1.99948 2.00363 2.00490 2.00873 2.01189 2.01883 2.02976 2.03737 2.04813 2.05255 2.05909 2.06621 2.07186 2.07631 2.08204 2.08907 2.09362 2.10496 2.11932 2.12387 2.13166 2.14282 2.14768 2.15170 2.16070 2.16855 2.17536 2.18254 2.19054 2.19367 2.20533 2.20635 2.21704 2.22064 2.22774 2.24071 2.24430 2.24751 2.25761 2.26088 2.26412 2.27233 2.27429 2.28210 2.28593 2.29723 2.30362 2.31255 2.32047 2.32884 2.33372 2.34053 2.35009 2.35895 2.37002 2.37125 2.37644 2.38444 2.39028 2.39351 2.39635 2.40268 2.40431 2.41026 2.41778 2.42265 2.42746 2.43327 2.43649 2.44712 2.44978 2.45631 2.45770 2.46725 2.46759 2.47447 2.47916 2.48378 2.48577 2.48853 2.49761 2.49958 2.50408 2.51168 2.52353 2.53948 2.55607 2.55888 2.56726 2.57645 2.60308 2.60572 2.61808 2.63064 2.65296 2.66647 2.67546 2.68823 2.69888 2.73147 2.75855 2.76422 2.76671 2.77281 2.77692 2.79274 2.79382 2.80500 2.82290 2.83222 2.84023 2.84116 2.85594 2.85778 2.87717 2.90535 2.91100 2.91548 2.93016 2.93322 2.93818 2.94660 2.96381 2.97667 2.98608 3.00388 3.00718 3.01790 3.02699 3.03776 3.04222 3.07151 3.08397 3.10272 3.11687 3.14110 3.16794 3.19889 3.22120 3.23237 3.28991 3.30601 3.31924 3.32441 3.52704 3.54092 3.54364 4.09449 4.17981 4.20311 4.21384 4.22648 4.23222 4.23825 4.25555 4.26633 4.28656 4.29875 4.32271 4.32641 4.33730 4.35412 4.36278 4.37698 4.37871 4.39206 4.42816 4.45626 4.46565 4.49045 4.53666 4.54679 4.56623 4.57410 4.58067 4.58874 4.60284 4.63392 4.65738 4.67159 4.73081 4.74303 4.87120 4.91713 4.96599 5.00680</array>
                     <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="76">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="76">Al N O O O C H H C C C C H C C H C H H C C C C H C C H C H H C C C C H C C H O C C H H C H H H C H H H C H H H C H H H C H H H C H H H H C H H O C O O H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="76">1.154864 -0.555929 -0.729933 -0.700534 -0.680822 -0.211037 0.237405 0.206850 0.117929 0.232917 0.117226 -0.299391 0.194254 0.154000 -0.311878 0.197178 -0.245136 0.209610 0.203055 0.050823 0.348566 0.070594 -0.301180 0.171054 0.129107 -0.311332 0.177148 -0.240286 0.229124 0.196234 0.056049 0.308673 0.081727 -0.299871 0.172396 0.126779 -0.306192 0.177784 -0.517293 -0.160008 0.033939 0.245293 0.241778 -0.601461 0.176350 0.232546 0.170885 -0.609757 0.214372 0.182992 0.189999 -0.590204 0.186565 0.187950 0.185796 -0.590541 0.185585 0.189534 0.184059 -0.607760 0.214444 0.200995 0.207716 -0.591326 0.197570 0.199436 0.194113 0.251104 -0.102124 0.214410 0.236003 -0.585364 0.769895 -0.602555 -0.566058 0.503299</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="40">1 2 3 4 5 6 9 10 11 12 14 15 17 20 21 22 23 25 26 28 31 32 33 34 36 37 39 40 41 44 48 52 56 60 64 69 72 73 74 75</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Al N O O O C C C C C C C C C C C C C C C C C C C C C O C C C C C C C C C O C O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">1.154864 -0.555929 -0.226634 -0.700534 -0.680822 0.233219 0.117929 0.232917 0.117226 -0.105137 0.154000 -0.114700 0.167530 0.050823 0.348566 0.070594 -0.130127 0.129107 -0.134184 0.185072 0.056049 0.308673 0.081727 -0.127475 0.126779 -0.128409 -0.517293 0.327064 0.285042 -0.021680 -0.022395 -0.029893 -0.031362 0.015395 -0.000208 0.348289 -0.585364 0.769895 -0.602555 -0.566058</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">4.64368263e+00 3.43190259e+00 -5.05236246e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.67433606e+02 9.25330295e+00 5.02527305e+02 -5.88148144e+00 -4.12620573e+01 4.74069004e+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">-26.9316 -6.0296 -0.0014 -0.0013 -0.0011 7.5384 14.8631 25.8387 31.5721</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H31NO3.C4H5O4.Al/c1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;5-4(6)8-2-3-1-7-3;/h7-12,29H,13-15H2,1-6H3;3H,1-2H2;/q-2;;+2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
