<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jun-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=1,4-dioxane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(conver=7)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">int=(acc2e=11,grid=ultrafine)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.26726"
                        y3="-1.02767"
                        z3="4.29631"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.51011"
                        y3="0.81955"
                        z3="6.20658"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.66823"
                        y3="-0.97442"
                        z3="6.05982"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.32539"
                        y3="-3.30951"
                        z3="7.17411"/>
                  <atom elementType="H"
                        id="a5"
                        x3="3.09976"
                        y3="-2.25468"
                        z3="7.32962"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.56141"
                        y3="-0.37209"
                        z3="5.56027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.56379"
                        y3="0.95979"
                        z3="7.09769"/>
                  <atom elementType="H"
                        id="a8"
                        x3="4.68795"
                        y3="1.83993"
                        z3="7.7030"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.29208"
                        y3="-0.17746"
                        z3="7.00965"/>
                  <atom elementType="H"
                        id="a10"
                        x3="6.18471"
                        y3="-0.4919"
                        z3="7.5205"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.11785"
                        y3="-2.28252"
                        z3="5.65476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.49008"
                        y3="-3.40814"
                        z3="6.20179"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.68227"
                        y3="-3.9048"
                        z3="8.54343"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.84676"
                        y3="-3.78457"
                        z3="9.2378"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.55692"
                        y3="-3.41327"
                        z3="8.97703"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.90045"
                        y3="-4.97277"
                        z3="8.46944"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.95462"
                        y3="-4.66017"
                        z3="5.79287"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.48827"
                        y3="-5.55422"
                        z3="6.18605"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.98822"
                        y3="-4.77393"
                        z3="4.87725"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.32979"
                        y3="-5.75505"
                        z3="4.56978"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.57531"
                        y3="-3.63777"
                        z3="4.3329"/>
                  <atom elementType="H"
                        id="a22"
                        x3="7.3637"
                        y3="-3.74871"
                        z3="3.60069"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.14756"
                        y3="-2.36443"
                        z3="4.7033"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.69833"
                        y3="-1.11649"
                        z3="4.02775"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.58983"
                        y3="-0.28029"
                        z3="4.72049"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.85792"
                        y3="-0.79182"
                        z3="2.7800"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.94919"
                        y3="-1.58879"
                        z3="2.0379"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.19365"
                        y3="0.14181"
                        z3="2.3215"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.80007"
                        y3="-0.69045"
                        z3="3.02856"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.18555"
                        y3="-1.21185"
                        z3="3.6727"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.37185"
                        y3="-1.9401"
                        z3="2.88052"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.78879"
                        y3="-1.49219"
                        z3="4.53912"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.54278"
                        y3="-0.24495"
                        z3="3.31067"/>
                  <atom elementType="C"
                        id="a34"
                        x3="2.45615"
                        y3="1.77624"
                        z3="5.98788"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.56344"
                        y3="2.65473"
                        z3="4.9021"/>
                  <atom elementType="C"
                        id="a36"
                        x3="1.49946"
                        y3="3.53081"
                        z3="4.67893"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.54101"
                        y3="4.21687"
                        z3="3.84234"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.38101"
                        y3="3.51781"
                        z3="5.49809"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.44721"
                        y3="4.18362"
                        z3="5.29306"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.29923"
                        y3="2.62912"
                        z3="6.56097"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.59753"
                        y3="2.60879"
                        z3="7.16503"/>
                  <atom elementType="C"
                        id="a42"
                        x3="1.33394"
                        y3="1.73488"
                        z3="6.82958"/>
                  <atom elementType="C"
                        id="a43"
                        x3="1.19384"
                        y3="0.69567"
                        z3="7.93211"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.18066"
                        y3="0.27712"
                        z3="8.13363"/>
                  <atom elementType="C"
                        id="a45"
                        x3="0.67895"
                        y3="1.29033"
                        z3="9.24838"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.29802"
                        y3="2.12811"
                        z3="9.57761"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.69333"
                        y3="0.52958"
                        z3="10.03243"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.34972"
                        y3="1.64594"
                        z3="9.1599"/>
                  <atom elementType="C"
                        id="a49"
                        x3="0.29497"
                        y3="-0.45811"
                        z3="7.45826"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.71355"
                        y3="-0.10145"
                        z3="7.23724"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.22378"
                        y3="-1.22997"
                        z3="8.22842"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.68921"
                        y3="-0.92051"
                        z3="6.55168"/>
                  <atom elementType="C"
                        id="a53"
                        x3="3.74941"
                        y3="2.63381"
                        z3="3.95037"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.50162"
                        y3="1.95792"
                        z3="4.35782"/>
                  <atom elementType="C"
                        id="a55"
                        x3="4.40426"
                        y3="4.0143"
                        z3="3.8110"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.72768"
                        y3="4.73868"
                        z3="3.35225"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.29322"
                        y3="3.94822"
                        z3="3.17894"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.70835"
                        y3="4.40938"
                        z3="4.7830"/>
                  <atom elementType="C"
                        id="a59"
                        x3="3.32758"
                        y3="2.07732"
                        z3="2.58181"/>
                  <atom elementType="H"
                        id="a60"
                        x3="2.9111"
                        y3="1.07189"
                        z3="2.67843"/>
                  <atom elementType="H"
                        id="a61"
                        x3="4.18391"
                        y3="2.02435"
                        z3="1.90586"/>
                  <atom elementType="H"
                        id="a62"
                        x3="2.56811"
                        y3="2.71012"
                        z3="2.11666"/>
                  <atom elementType="C"
                        id="a63"
                        x3="2.06518"
                        y3="-3.96514"
                        z3="6.5890"/>
                  <atom elementType="H"
                        id="a64"
                        x3="1.82821"
                        y3="-3.59532"
                        z3="5.58868"/>
                  <atom elementType="H"
                        id="a65"
                        x3="1.20657"
                        y3="-3.77767"
                        z3="7.23863"/>
                  <atom elementType="H"
                        id="a66"
                        x3="2.18378"
                        y3="-5.04743"
                        z3="6.50181"/>
                  <atom elementType="C"
                        id="a67"
                        x3="0.72837"
                        y3="-1.62275"
                        z3="2.98562"/>
                  <atom elementType="H"
                        id="a68"
                        x3="0.54257"
                        y3="-1.9444"
                        z3="4.01387"/>
                  <atom elementType="O"
                        id="a69"
                        x3="0.91474"
                        y3="-4.23452"
                        z3="3.1485"/>
                  <atom elementType="H"
                        id="a70"
                        x3="1.68249"
                        y3="-1.86708"
                        z3="2.5157"/>
                  <atom elementType="C"
                        id="a71"
                        x3="-0.03119"
                        y3="-0.40076"
                        z3="2.49783"/>
                  <atom elementType="H"
                        id="a72"
                        x3="0.63782"
                        y3="0.31036"
                        z3="2.00078"/>
                  <atom elementType="H"
                        id="a73"
                        x3="-0.75658"
                        y3="-0.70528"
                        z3="1.72969"/>
                  <atom elementType="C"
                        id="a74"
                        x3="-0.79125"
                        y3="0.31986"
                        z3="3.61625"/>
                  <atom elementType="H"
                        id="a75"
                        x3="-1.44097"
                        y3="-0.39415"
                        z3="4.1309"/>
                  <atom elementType="H"
                        id="a76"
                        x3="-0.08392"
                        y3="0.69718"
                        z3="4.36028"/>
                  <atom elementType="C"
                        id="a77"
                        x3="-1.63962"
                        y3="1.46834"
                        z3="3.10953"/>
                  <atom elementType="C"
                        id="a78"
                        x3="0.13186"
                        y3="-3.45805"
                        z3="2.51522"/>
                  <atom elementType="C"
                        id="a79"
                        x3="-1.33394"
                        y3="-3.40912"
                        z3="2.97329"/>
                  <atom elementType="C"
                        id="a80"
                        x3="0.25817"
                        y3="-3.42599"
                        z3="0.98505"/>
                  <atom elementType="H"
                        id="a81"
                        x3="-0.99662"
                        y3="2.2396"
                        z3="2.66385"/>
                  <atom elementType="H"
                        id="a82"
                        x3="-2.32163"
                        y3="1.10842"
                        z3="2.32788"/>
                  <atom elementType="O"
                        id="a83"
                        x3="-2.38771"
                        y3="2.01408"
                        z3="4.20776"/>
                  <atom elementType="H"
                        id="a84"
                        x3="-2.98293"
                        y3="2.68718"
                        z3="3.85973"/>
                  <atom elementType="H"
                        id="a85"
                        x3="1.31264"
                        y3="-3.39355"
                        z3="0.70481"/>
                  <atom elementType="H"
                        id="a86"
                        x3="-1.37664"
                        y3="-3.36047"
                        z3="4.06273"/>
                  <atom elementType="H"
                        id="a87"
                        x3="-0.26519"
                        y3="-2.58531"
                        z3="0.52156"/>
                  <atom elementType="H"
                        id="a88"
                        x3="-1.89665"
                        y3="-2.57208"
                        z3="2.55134"/>
                  <atom elementType="H"
                        id="a89"
                        x3="-1.82712"
                        y3="-4.33769"
                        z3="2.66246"/>
                  <atom elementType="H"
                        id="a90"
                        x3="-0.16593"
                        y3="-4.35245"
                        z3="0.58019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a67" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a63" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a69 a78" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a77 a83" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a79 a89" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a80 a90" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
               </bondArray>
               <formula concise="C34H51CuN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">531.9219999999996</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=1/C27H36N2.C4H9O.C3H6O.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3-4-5;1-3(2)4;/h9-16,18-21H,1-8H3;5H,1-4H2;1-2H3;/rC31H45CuN2O.C3H6O/c1-21(2)25-13-11-14-26(22(3)4)29(25)33-18-19-34(31(33)32-17-9-10-20-35)30-27(23(5)6)15-12-16-28(30)24(7)8;1-3(2)4/h11-16,18-19,21-24,35H,9-10,17,20H2,1-8H3;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;67,71,74,77,83;79,80,78,69;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);;(1,2);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;1.3;3.3,4.1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHOHHHHHHH/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s77;s77;s77;s83;s80;s79;s80;s79;s79;s80;/rC:2.2673,-1.0277,4.2963;3.5101,.8196,6.2066;4.6682,-.9744,6.0598;3.3254,-3.3095,7.1741;3.0998,-2.2547,7.3296;3.5614,-.3721,5.5603;4.5638,.9598,7.0977;4.6879,1.8399,7.703;5.2921,-.1775,7.0096;6.1847,-.4919,7.5205;5.1178,-2.2825,5.6548;4.4901,-3.4081,6.2018;3.6823,-3.9048,8.5434;2.8468,-3.7846,9.2378;4.5569,-3.4133,8.977;3.9005,-4.9728,8.4694;4.9546,-4.6602,5.7929;4.4883,-5.5542,6.186;5.9882,-4.7739,4.8773;6.3298,-5.755,4.5698;6.5753,-3.6378,4.3329;7.3637,-3.7487,3.6007;6.1476,-2.3644,4.7033;6.6983,-1.1165,4.0278;6.5898,-.2803,4.7205;5.8579,-.7918,2.78;5.9492,-1.5888,2.0379;6.1936,.1418,2.3215;4.8001,-.6905,3.0286;8.1855,-1.2119,3.6727;8.3719,-1.9401,2.8805;8.7888,-1.4922,4.5391;8.5428,-.245,3.3107;2.4562,1.7762,5.9879;2.5634,2.6547,4.9021;1.4995,3.5308,4.6789;1.541,4.2169,3.8423;.381,3.5178,5.4981;-.4472,4.1836,5.2931;.2992,2.6291,6.561;-.5975,2.6088,7.165;1.3339,1.7349,6.8296;1.1938,.6957,7.9321;2.1807,.2771,8.1336;.679,1.2903,9.2484;1.298,2.1281,9.5776;.6933,.5296,10.0324;-.3497,1.6459,9.1599;.295,-.4581,7.4583;-.7136,-.1014,7.2372;.2238,-1.23,8.2284;.6892,-.9205,6.5517;3.7494,2.6338,3.9504;4.5016,1.9579,4.3578;4.4043,4.0143,3.811;3.7277,4.7387,3.3523;5.2932,3.9482,3.1789;4.7084,4.4094,4.783;3.3276,2.0773,2.5818;2.9111,1.0719,2.6784;4.1839,2.0244,1.9059;2.5681,2.7101,2.1167;2.0652,-3.9651,6.589;1.8282,-3.5953,5.5887;1.2066,-3.7777,7.2386;2.1838,-5.0474,6.5018;.7284,-1.6227,2.9856;.5426,-1.9444,4.0139;.9147,-4.2345,3.1485;1.6825,-1.8671,2.5157;-.0312,-.4008,2.4978;.6378,.3104,2.0008;-.7566,-.7053,1.7297;-.7913,.3199,3.6162;-1.441,-.3942,4.1309;-.0839,.6972,4.3603;-1.6396,1.4683,3.1095;.1319,-3.4581,2.5152;-1.3339,-3.4091,2.9733;.2582,-3.426,.985;-.9966,2.2396,2.6639;-2.3216,1.1084,2.3279;-2.3877,2.0141,4.2078;-2.9829,2.6872,3.8597;1.3126,-3.3935,.7048;-1.3766,-3.3605,4.0627;-.2652,-2.5853,.5216;-1.8966,-2.5721,2.5513;-1.8271,-4.3377,2.6625;-.1659,-4.3525,.5802;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,9,7,77,4,24,43,53,12,23,42,35,11,34,6,1,3,2,83;79,80,78,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(18,19)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;3.3,4.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3194079.1.iqtc04.q/Gau-6712.inp" -scrdir="/scratch/3194079.1.iqtc04.q/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=7) empi</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=7,38=5,53=31,87=11/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,87=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="90">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="90">63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 16 1 12 1 1 12 1 1 12 12 12 12 1 1 16 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="90">62.9295992 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="90">3 2 2 0 1 0 0 1 0 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="90">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe)</scalar>
                  </list>
               </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="11">PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 2346 RedAO= T EigKep= 1.02D-06 NBF= 2346</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 2314 1.00D-06 EigRej= 9.81D-07 NBFU= 2314</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="51">5 8 10 14 15 16 18 20 22 25 27 28 29 31 32 33 37 39 41 44 46 47 48 50 51 52 54 56 57 58 60 61 62 64 65 66 68 70 72 73 75 76 81 82 84 85 86 87 88 89 90</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">3.4061341000e+01 5.1235746000e+00 1.1646626000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">6.0251978000e-03 4.5021094000e-02 2.0189726000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.2723041000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0307241000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4070000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.8800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5774129632e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0570000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="34">4 6 7 9 11 12 13 17 19 21 23 24 26 30 34 35 36 38 40 42 43 45 49 53 55 59 63 67 71 74 77 78 79 80</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">6.2067138508e+00 2.5764896527e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.1440263448e-01 2.3744968655e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.7696339419e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2972831358e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5164440028e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.8475401370e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.8887547253e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.6445822433e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0056823671e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4955789874e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0970000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.1800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.0985336424e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.6100000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">2 3</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">8.9791477428e+00 3.6863002370e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.0623896148e-01 2.4338217176e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.4660076805e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.3647133771e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3647653675e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.8441605847e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.1642204972e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.5843153697e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4260826011e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4428771672e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6540000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.6900000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2829642058e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0930000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">69 83</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.2260860728e+01 4.9987076005e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">3.9768730901e-01 2.4627849430e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.1703108158e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.6474740994e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8504536357e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.0288026270e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.2935117943e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.4794207502e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.7478421270e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4446069663e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.1112745706e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.3140000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4500000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4696477366e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4280000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">8</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="8">3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="8">2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">-2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.3741372006e+01 2.2431246833e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-2.2736061821e-01 7.1761210873e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.9370549079e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0836699534e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.8806178058e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">3.7596171210e+01 5.1240690810e+00 2.0119996085e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">-2.8991094530e-02 5.4919083831e-01 9.3793330488e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.3860686002e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.7110000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.9540000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.4015997020e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5362061236e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">3.9427042447e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.8420862520e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.3091146816e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.5000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.9360000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2090000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.2450000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">90</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1400427616</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</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">1,4-Dioxane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.209900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.023222</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="Cu"
                                 id="a1"
                                 x3="2.267257"
                                 y3="-1.02767"
                                 z3="4.296312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.510105"
                                 y3="0.819549"
                                 z3="6.206582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.668229"
                                 y3="-0.974419"
                                 z3="6.059822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.32539"
                                 y3="-3.309514"
                                 z3="7.174114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="3.09976"
                                 y3="-2.254677"
                                 z3="7.32962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.561409"
                                 y3="-0.372091"
                                 z3="5.560271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.563794"
                                 y3="0.959785"
                                 z3="7.097688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.687951"
                                 y3="1.839934"
                                 z3="7.702998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.292077"
                                 y3="-0.177461"
                                 z3="7.009648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="6.184712"
                                 y3="-0.491904"
                                 z3="7.520503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.11785"
                                 y3="-2.282519"
                                 z3="5.654762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.490082"
                                 y3="-3.408136"
                                 z3="6.201793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.682274"
                                 y3="-3.904802"
                                 z3="8.543429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.846761"
                                 y3="-3.784568"
                                 z3="9.237802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.556922"
                                 y3="-3.413271"
                                 z3="8.977026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.900445"
                                 y3="-4.97277"
                                 z3="8.469439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.954623"
                                 y3="-4.660166"
                                 z3="5.792866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.488271"
                                 y3="-5.554217"
                                 z3="6.186049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.988223"
                                 y3="-4.773929"
                                 z3="4.87725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.329788"
                                 y3="-5.755052"
                                 z3="4.569778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.575307"
                                 y3="-3.637768"
                                 z3="4.332902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="7.363699"
                                 y3="-3.748713"
                                 z3="3.600693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.147561"
                                 y3="-2.364434"
                                 z3="4.703299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.698332"
                                 y3="-1.11649"
                                 z3="4.02775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.58983"
                                 y3="-0.280285"
                                 z3="4.720491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.857917"
                                 y3="-0.791817"
                                 z3="2.779999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.949191"
                                 y3="-1.588788"
                                 z3="2.037897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.193645"
                                 y3="0.141813"
                                 z3="2.321495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.800069"
                                 y3="-0.690448"
                                 z3="3.028562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.185546"
                                 y3="-1.211854"
                                 z3="3.672699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.37185"
                                 y3="-1.940102"
                                 z3="2.880516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.788792"
                                 y3="-1.492187"
                                 z3="4.539118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.542781"
                                 y3="-0.244946"
                                 z3="3.310666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.45615"
                                 y3="1.776235"
                                 z3="5.987877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.563444"
                                 y3="2.654733"
                                 z3="4.902104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.499462"
                                 y3="3.53081"
                                 z3="4.678933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.541005"
                                 y3="4.216869"
                                 z3="3.842339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.381009"
                                 y3="3.51781"
                                 z3="5.498086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.447208"
                                 y3="4.183619"
                                 z3="5.29306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="0.299232"
                                 y3="2.629121"
                                 z3="6.560972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.597531"
                                 y3="2.608788"
                                 z3="7.165026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.333941"
                                 y3="1.734883"
                                 z3="6.829583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.193837"
                                 y3="0.695668"
                                 z3="7.932113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.180658"
                                 y3="0.277122"
                                 z3="8.133635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.678948"
                                 y3="1.290331"
                                 z3="9.248378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.298019"
                                 y3="2.128107"
                                 z3="9.577607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.693333"
                                 y3="0.529577"
                                 z3="10.032433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.349715"
                                 y3="1.645943"
                                 z3="9.159898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="0.294973"
                                 y3="-0.458108"
                                 z3="7.458258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.713548"
                                 y3="-0.101449"
                                 z3="7.237242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.223782"
                                 y3="-1.229974"
                                 z3="8.228418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.689205"
                                 y3="-0.920505"
                                 z3="6.551679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="3.749409"
                                 y3="2.63381"
                                 z3="3.950372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.50162"
                                 y3="1.957924"
                                 z3="4.357816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="4.404259"
                                 y3="4.014301"
                                 z3="3.811004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.727678"
                                 y3="4.738684"
                                 z3="3.352253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.293215"
                                 y3="3.948216"
                                 z3="3.178942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.70835"
                                 y3="4.409379"
                                 z3="4.783001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="3.327575"
                                 y3="2.077322"
                                 z3="2.581808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="2.911102"
                                 y3="1.071886"
                                 z3="2.678425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="4.183914"
                                 y3="2.024353"
                                 z3="1.905857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.568113"
                                 y3="2.710116"
                                 z3="2.11666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="2.06518"
                                 y3="-3.965141"
                                 z3="6.588999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="1.828205"
                                 y3="-3.595323"
                                 z3="5.588675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="1.20657"
                                 y3="-3.777667"
                                 z3="7.238628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="2.183776"
                                 y3="-5.047428"
                                 z3="6.501805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a67"
                                 x3="0.728373"
                                 y3="-1.62275"
                                 z3="2.985622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="0.542573"
                                 y3="-1.944395"
                                 z3="4.013872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a69"
                                 x3="0.91474"
                                 y3="-4.234518"
                                 z3="3.148499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.682491"
                                 y3="-1.867082"
                                 z3="2.515702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a71"
                                 x3="-0.031189"
                                 y3="-0.400755"
                                 z3="2.49783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="0.637824"
                                 y3="0.310355"
                                 z3="2.000778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="-0.756577"
                                 y3="-0.705275"
                                 z3="1.729686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.791247"
                                 y3="0.319862"
                                 z3="3.616251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-1.440969"
                                 y3="-0.394153"
                                 z3="4.130902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="-0.083915"
                                 y3="0.697184"
                                 z3="4.36028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a77"
                                 x3="-1.63962"
                                 y3="1.468341"
                                 z3="3.109531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a78"
                                 x3="0.131862"
                                 y3="-3.458049"
                                 z3="2.515215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a79"
                                 x3="-1.333937"
                                 y3="-3.409116"
                                 z3="2.973288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a80"
                                 x3="0.258171"
                                 y3="-3.425989"
                                 z3="0.985053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a81"
                                 x3="-0.996621"
                                 y3="2.239603"
                                 z3="2.663853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a82"
                                 x3="-2.32163"
                                 y3="1.10842"
                                 z3="2.327881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a83"
                                 x3="-2.38771"
                                 y3="2.014079"
                                 z3="4.207762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a84"
                                 x3="-2.982933"
                                 y3="2.687178"
                                 z3="3.859727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a85"
                                 x3="1.312642"
                                 y3="-3.393547"
                                 z3="0.704814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a86"
                                 x3="-1.376637"
                                 y3="-3.36047"
                                 z3="4.062733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a87"
                                 x3="-0.265192"
                                 y3="-2.58531"
                                 z3="0.521556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a88"
                                 x3="-1.896647"
                                 y3="-2.572083"
                                 z3="2.551341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a89"
                                 x3="-1.827117"
                                 y3="-4.337687"
                                 z3="2.662462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a90"
                                 x3="-0.165929"
                                 y3="-4.352451"
                                 z3="0.580192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a67" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a63" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a67 a71" order="S"/>
                           <bond atomRefs2="a69 a78" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a77 a83" order="S"/>
                           <bond atomRefs2="a77 a82" order="S"/>
                           <bond atomRefs2="a77 a81" order="S"/>
                           <bond atomRefs2="a78 a80" order="S"/>
                           <bond atomRefs2="a78 a79" order="S"/>
                           <bond atomRefs2="a79 a89" order="S"/>
                           <bond atomRefs2="a79 a88" order="S"/>
                           <bond atomRefs2="a79 a86" order="S"/>
                           <bond atomRefs2="a80 a90" order="S"/>
                           <bond atomRefs2="a80 a85" order="S"/>
                           <bond atomRefs2="a80 a87" order="S"/>
                           <bond atomRefs2="a83 a84" order="S"/>
                        </bondArray>
                        <formula concise="C34H51CuN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">531.9219999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C27H36N2.C4H9O.C3H6O.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3-4-5;1-3(2)4;/h9-16,18-21H,1-8H3;5H,1-4H2;1-2H3;/rC31H45CuN2O.C3H6O/c1-21(2)25-13-11-14-26(22(3)4)29(25)33-18-19-34(31(33)32-17-9-10-20-35)30-27(23(5)6)15-12-16-28(30)24(7)8;1-3(2)4/h11-16,18-19,21-24,35H,9-10,17,20H2,1-8H3;1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;67,71,74,77,83;79,80,78,69;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);;(1,2);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;1.3;3.3,4.1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHOHHHHHHH/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s77;s77;s77;s83;s80;s79;s80;s79;s79;s80;/rC:2.2673,-1.0277,4.2963;3.5101,.8195,6.2066;4.6682,-.9744,6.0598;3.3254,-3.3095,7.1741;3.0998,-2.2547,7.3296;3.5614,-.3721,5.5603;4.5638,.9598,7.0977;4.688,1.8399,7.703;5.2921,-.1775,7.0096;6.1847,-.4919,7.5205;5.1178,-2.2825,5.6548;4.4901,-3.4081,6.2018;3.6823,-3.9048,8.5434;2.8468,-3.7846,9.2378;4.5569,-3.4133,8.977;3.9004,-4.9728,8.4694;4.9546,-4.6602,5.7929;4.4883,-5.5542,6.186;5.9882,-4.7739,4.8773;6.3298,-5.7551,4.5698;6.5753,-3.6378,4.3329;7.3637,-3.7487,3.6007;6.1476,-2.3644,4.7033;6.6983,-1.1165,4.0278;6.5898,-.2803,4.7205;5.8579,-.7918,2.78;5.9492,-1.5888,2.0379;6.1936,.1418,2.3215;4.8001,-.6904,3.0286;8.1855,-1.2119,3.6727;8.3719,-1.9401,2.8805;8.7888,-1.4922,4.5391;8.5428,-.2449,3.3107;2.4562,1.7762,5.9879;2.5634,2.6547,4.9021;1.4995,3.5308,4.6789;1.541,4.2169,3.8423;.381,3.5178,5.4981;-.4472,4.1836,5.2931;.2992,2.6291,6.561;-.5975,2.6088,7.165;1.3339,1.7349,6.8296;1.1938,.6957,7.9321;2.1807,.2771,8.1336;.6789,1.2903,9.2484;1.298,2.1281,9.5776;.6933,.5296,10.0324;-.3497,1.6459,9.1599;.295,-.4581,7.4583;-.7135,-.1014,7.2372;.2238,-1.23,8.2284;.6892,-.9205,6.5517;3.7494,2.6338,3.9504;4.5016,1.9579,4.3578;4.4043,4.0143,3.811;3.7277,4.7387,3.3523;5.2932,3.9482,3.1789;4.7084,4.4094,4.783;3.3276,2.0773,2.5818;2.9111,1.0719,2.6784;4.1839,2.0244,1.9059;2.5681,2.7101,2.1167;2.0652,-3.9651,6.589;1.8282,-3.5953,5.5887;1.2066,-3.7777,7.2386;2.1838,-5.0474,6.5018;.7284,-1.6227,2.9856;.5426,-1.9444,4.0139;.9147,-4.2345,3.1485;1.6825,-1.8671,2.5157;-.0312,-.4008,2.4978;.6378,.3104,2.0008;-.7566,-.7053,1.7297;-.7912,.3199,3.6163;-1.441,-.3942,4.1309;-.0839,.6972,4.3603;-1.6396,1.4683,3.1095;.1319,-3.458,2.5152;-1.3339,-3.4091,2.9733;.2582,-3.426,.9851;-.9966,2.2396,2.6639;-2.3216,1.1084,2.3279;-2.3877,2.0141,4.2078;-2.9829,2.6872,3.8597;1.3126,-3.3935,.7048;-1.3766,-3.3605,4.0627;-.2652,-2.5853,.5216;-1.8966,-2.5721,2.5513;-1.8271,-4.3377,2.6625;-.1659,-4.3525,.5802;/R:/0/N:13,63,26,30,45,49,55,59,71,74,19,38,17,21,40,36,67,9,7,77,4,24,43,53,12,23,42,35,11,34,6,1,3,2,83;79,80,78,69/E:(1,2,3,4,5,6,7,8)(11,12)(13,14,15,16)(18,19)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(1,2)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;3.3,4.1</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1055964 0.0798098 0.0683830</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11.</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= 2492 2483 2492 2492 2492 MxSgAt= 90 MxSgA2= 90.</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">-3225.17064302092</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3224.72829370755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.442349313376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3226.64872706879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.920433361247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.54152635762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.892799288831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.58270796998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041181612351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59682572633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014117756356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59893258200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002106855669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59923755768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304975682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925418835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016630673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925865677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004468415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925917434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000517566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925939585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925942425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925920541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925915857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925916722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925916833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925916823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925916648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925916715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925917145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3227.59925917359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002146</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">-3227.59925917</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.216149985864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.906728363712e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.894063908159e+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">NGot=   402653184 LenX=   388655569 LenY=   381678047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-07 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-05.</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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT910671.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun 26 08:41:11 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="152">-19.12130 -19.00352 -14.39337 -14.39294 -10.23537 -10.22589 -10.22510 -10.22488 -10.22113 -10.20588 -10.19605 -10.19416 -10.19304 -10.19054 -10.18863 -10.18664 -10.18518 -10.18451 -10.17968 -10.17754 -10.17692 -10.17606 -10.17538 -10.17327 -10.17170 -10.16440 -10.16230 -10.16185 -10.16146 -10.15982 -10.15766 -10.15757 -10.15312 -10.15082 -10.14351 -10.13209 -10.12272 -10.12234 -4.27435 -2.77109 -2.76626 -2.76429 -1.05967 -1.01207 -0.95591 -0.92649 -0.87922 -0.86130 -0.82345 -0.81877 -0.79799 -0.79229 -0.78776 -0.78100 -0.75895 -0.73741 -0.73306 -0.72850 -0.71538 -0.69118 -0.68985 -0.68693 -0.68615 -0.67671 -0.66580 -0.65456 -0.64661 -0.64075 -0.63550 -0.61049 -0.60631 -0.59878 -0.58826 -0.58191 -0.57149 -0.55618 -0.54888 -0.54435 -0.52146 -0.51458 -0.50283 -0.49768 -0.49357 -0.47822 -0.47410 -0.47087 -0.46720 -0.46053 -0.45546 -0.45064 -0.44645 -0.44346 -0.44317 -0.43934 -0.43720 -0.43491 -0.43228 -0.42797 -0.42321 -0.42013 -0.41489 -0.41315 -0.40778 -0.40665 -0.39412 -0.39243 -0.39187 -0.39110 -0.38931 -0.38709 -0.38389 -0.38278 -0.37941 -0.37883 -0.37671 -0.36975 -0.36392 -0.36227 -0.35673 -0.35292 -0.35170 -0.34981 -0.34875 -0.34619 -0.34302 -0.34221 -0.33608 -0.33461 -0.33365 -0.33068 -0.32798 -0.32677 -0.32556 -0.32273 -0.32105 -0.32004 -0.31647 -0.30623 -0.27839 -0.27484 -0.27096 -0.26552 -0.25968 -0.25684 -0.25597 -0.25490 -0.25117 -0.24738 -0.24097 -0.22762 -0.17214 -0.16059</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="2157">-0.02893 -0.02400 -0.02328 -0.01729 -0.01290 -0.00441 0.00023 0.00352 0.00751 0.00887 0.01441 0.01982 0.02141 0.02360 0.02508 0.02813 0.03342 0.03469 0.03943 0.04250 0.04369 0.04456 0.04794 0.04944 0.05048 0.05706 0.05965 0.06333 0.06382 0.06599 0.06882 0.07068 0.07405 0.07588 0.08011 0.08204 0.08393 0.08498 0.08625 0.08949 0.08996 0.09064 0.09215 0.09320 0.09745 0.10117 0.10201 0.10512 0.10659 0.10938 0.11186 0.11456 0.11485 0.11676 0.11824 0.12097 0.12272 0.12489 0.12579 0.12764 0.12931 0.13088 0.13148 0.13215 0.13630 0.13683 0.13930 0.14063 0.14471 0.14528 0.14741 0.15047 0.15267 0.15610 0.15840 0.15979 0.16100 0.16212 0.16461 0.16518 0.16810 0.17129 0.17339 0.17463 0.17532 0.17685 0.17852 0.18241 0.18295 0.18389 0.18616 0.18717 0.19126 0.19163 0.19342 0.19527 0.19693 0.19724 0.20083 0.20331 0.20411 0.20505 0.20657 0.20713 0.20922 0.21124 0.21286 0.21483 0.21504 0.21667 0.21765 0.21927 0.22031 0.22061 0.22352 0.22579 0.22686 0.22826 0.22931 0.23063 0.23087 0.23399 0.23486 0.23710 0.23826 0.23955 0.23970 0.24138 0.24157 0.24376 0.24436 0.24713 0.24843 0.24909 0.25075 0.25181 0.25378 0.25387 0.25507 0.25654 0.25784 0.25832 0.26100 0.26271 0.26360 0.26670 0.26683 0.26714 0.26829 0.27032 0.27298 0.27299 0.27443 0.27570 0.27670 0.27902 0.27991 0.28120 0.28191 0.28371 0.28444 0.28610 0.28740 0.28873 0.28942 0.29200 0.29369 0.29528 0.29641 0.29772 0.29878 0.29949 0.30020 0.30207 0.30261 0.30439 0.30737 0.30828 0.30989 0.31062 0.31168 0.31299 0.31598 0.31787 0.31920 0.31978 0.32138 0.32247 0.32392 0.32445 0.32647 0.32713 0.32803 0.32880 0.33073 0.33155 0.33264 0.33456 0.33647 0.33791 0.33879 0.34017 0.34061 0.34290 0.34386 0.34526 0.34633 0.34672 0.34943 0.34969 0.35185 0.35262 0.35457 0.35646 0.35659 0.35926 0.36009 0.36229 0.36314 0.36559 0.36683 0.36895 0.36924 0.37025 0.37273 0.37382 0.37474 0.37585 0.37787 0.37938 0.38171 0.38405 0.38501 0.38522 0.38725 0.38812 0.38950 0.38999 0.39095 0.39228 0.39370 0.39590 0.39802 0.39942 0.40193 0.40337 0.40515 0.40583 0.40758 0.40866 0.41028 0.41246 0.41328 0.41453 0.41532 0.41727 0.41925 0.42019 0.42231 0.42290 0.42362 0.42557 0.42716 0.42834 0.43025 0.43176 0.43343 0.43562 0.43686 0.43820 0.43959 0.44137 0.44173 0.44309 0.44652 0.44768 0.44981 0.45225 0.45414 0.45547 0.45672 0.45784 0.45996 0.46093 0.46319 0.46595 0.46629 0.46742 0.46894 0.46969 0.47099 0.47303 0.47412 0.47548 0.47610 0.47978 0.48166 0.48231 0.48567 0.48600 0.48798 0.49001 0.49101 0.49510 0.49564 0.49681 0.49796 0.50033 0.50096 0.50201 0.50285 0.50591 0.50765 0.50835 0.50907 0.51156 0.51269 0.51438 0.51674 0.51795 0.51869 0.52023 0.52077 0.52283 0.52568 0.52616 0.53005 0.53139 0.53306 0.53419 0.53785 0.53793 0.53897 0.54055 0.54296 0.54413 0.54524 0.54727 0.54867 0.54962 0.55084 0.55237 0.55457 0.55526 0.55654 0.55817 0.56068 0.56120 0.56450 0.56557 0.56709 0.56836 0.56985 0.57158 0.57281 0.57473 0.57696 0.57751 0.57880 0.58075 0.58179 0.58392 0.58499 0.58660 0.58721 0.59080 0.59130 0.59209 0.59425 0.59670 0.59760 0.60044 0.60234 0.60383 0.60537 0.60759 0.60934 0.61101 0.61164 0.61282 0.61451 0.61672 0.61808 0.61943 0.62117 0.62245 0.62317 0.62526 0.62682 0.62767 0.62889 0.63015 0.63306 0.63442 0.63473 0.63633 0.63856 0.63881 0.64151 0.64509 0.64661 0.64705 0.64809 0.64846 0.64937 0.65075 0.65123 0.65377 0.65560 0.65631 0.65665 0.65761 0.66011 0.66070 0.66152 0.66430 0.66566 0.66610 0.66757 0.66899 0.67131 0.67173 0.67219 0.67342 0.67656 0.67781 0.68014 0.68058 0.68107 0.68493 0.68557 0.68706 0.68840 0.69046 0.69053 0.69094 0.69316 0.69400 0.69504 0.69838 0.69849 0.70079 0.70219 0.70415 0.70450 0.70484 0.70570 0.70709 0.70860 0.70992 0.71042 0.71170 0.71327 0.71599 0.71797 0.71851 0.71946 0.72146 0.72283 0.72616 0.72739 0.72826 0.72998 0.73124 0.73334 0.73544 0.73650 0.73807 0.73835 0.73942 0.74177 0.74339 0.74525 0.74685 0.74768 0.74916 0.74979 0.75242 0.75425 0.75761 0.75865 0.75986 0.76066 0.76139 0.76182 0.76375 0.76679 0.76696 0.76757 0.76977 0.77226 0.77310 0.77547 0.77687 0.77817 0.78085 0.78202 0.78381 0.78488 0.78628 0.79041 0.79102 0.79317 0.79428 0.79538 0.79789 0.79856 0.80055 0.80169 0.80360 0.80633 0.80827 0.80944 0.81090 0.81345 0.81666 0.81798 0.81815 0.82007 0.82139 0.82261 0.82395 0.82653 0.82733 0.82907 0.83134 0.83346 0.83590 0.83713 0.83886 0.84150 0.84341 0.84559 0.84594 0.84753 0.84987 0.85274 0.85435 0.85612 0.85638 0.85883 0.85948 0.86051 0.86204 0.86612 0.86937 0.87125 0.87364 0.87445 0.87517 0.87693 0.87950 0.88104 0.88287 0.88505 0.88775 0.88838 0.88950 0.89079 0.89329 0.89569 0.89864 0.90038 0.90344 0.90661 0.90858 0.91086 0.91406 0.91651 0.91794 0.92016 0.92140 0.92390 0.92487 0.92554 0.92801 0.93116 0.93313 0.93467 0.93787 0.93979 0.94159 0.94235 0.94308 0.94734 0.95054 0.95302 0.95414 0.95588 0.95961 0.96131 0.96446 0.96512 0.96848 0.97003 0.97150 0.97564 0.97856 0.98022 0.98224 0.98397 0.98653 0.98860 0.99160 0.99480 0.99584 0.99776 1.00035 1.00255 1.00423 1.00676 1.00864 1.01103 1.01694 1.01750 1.01821 1.01890 1.02173 1.02352 1.02670 1.02808 1.03319 1.03437 1.03642 1.03726 1.04195 1.04336 1.04444 1.05004 1.05367 1.05485 1.05693 1.05835 1.06052 1.06258 1.06651 1.06679 1.07072 1.07321 1.07562 1.07849 1.08153 1.08488 1.08637 1.08805 1.09087 1.09520 1.09681 1.09903 1.10127 1.10367 1.10643 1.11087 1.11293 1.11348 1.11532 1.11918 1.12087 1.12255 1.12652 1.13134 1.13301 1.13498 1.13666 1.13975 1.14470 1.14542 1.14875 1.15050 1.15212 1.15597 1.15824 1.16231 1.16424 1.16736 1.16901 1.17022 1.17378 1.17493 1.17848 1.18195 1.18322 1.18695 1.19200 1.19341 1.19860 1.19950 1.20253 1.20345 1.20511 1.20970 1.21174 1.21702 1.21844 1.22007 1.22139 1.22315 1.22641 1.22877 1.23002 1.23189 1.23239 1.23945 1.24055 1.24259 1.24446 1.24533 1.24870 1.25241 1.25326 1.25889 1.25957 1.26217 1.26432 1.26701 1.26906 1.27308 1.27437 1.27720 1.27868 1.27960 1.28232 1.28394 1.28581 1.29140 1.29320 1.29568 1.29748 1.29994 1.30557 1.30688 1.30831 1.31115 1.31323 1.31544 1.31910 1.31991 1.32374 1.32583 1.33023 1.33074 1.33214 1.33400 1.33783 1.34016 1.34183 1.34252 1.34438 1.34660 1.34798 1.35046 1.35276 1.35528 1.35750 1.36257 1.36443 1.36622 1.36779 1.37365 1.37398 1.37675 1.37785 1.37932 1.38252 1.38528 1.38615 1.38910 1.39189 1.39421 1.39608 1.39773 1.39939 1.40396 1.40638 1.40880 1.41052 1.41097 1.41428 1.41709 1.42071 1.42201 1.42298 1.42707 1.42805 1.42981 1.43142 1.43277 1.43476 1.43693 1.43894 1.44136 1.44407 1.44675 1.44810 1.45207 1.45356 1.45536 1.45820 1.45984 1.46295 1.46525 1.46748 1.46997 1.47044 1.47155 1.47687 1.47974 1.48077 1.48267 1.48585 1.48824 1.48838 1.49134 1.49350 1.49496 1.49706 1.49971 1.50264 1.50643 1.50808 1.50940 1.51139 1.51558 1.51647 1.51744 1.52182 1.52238 1.52608 1.52740 1.53009 1.53133 1.53493 1.53869 1.54145 1.54387 1.54656 1.54977 1.55208 1.55349 1.55593 1.55754 1.55918 1.56017 1.56255 1.56705 1.56836 1.57492 1.57612 1.57816 1.58180 1.58584 1.58736 1.58854 1.59331 1.59568 1.59649 1.59927 1.60319 1.60388 1.60610 1.61034 1.61063 1.61328 1.61701 1.61832 1.62262 1.62587 1.62651 1.63010 1.63143 1.63571 1.63796 1.63934 1.64274 1.64478 1.64595 1.65123 1.65178 1.65698 1.66102 1.66174 1.66506 1.66760 1.66899 1.67104 1.67525 1.68078 1.68346 1.68385 1.68703 1.68807 1.69040 1.69282 1.69820 1.69982 1.70313 1.70592 1.71074 1.71463 1.71692 1.71894 1.71966 1.72714 1.73007 1.73227 1.73387 1.73669 1.73871 1.74037 1.74376 1.74543 1.74738 1.75288 1.75629 1.75883 1.76108 1.76526 1.76720 1.76941 1.77102 1.77409 1.77489 1.78011 1.78276 1.78683 1.79095 1.79119 1.79389 1.79644 1.79832 1.80172 1.80439 1.80694 1.80872 1.81554 1.81686 1.81955 1.82065 1.82495 1.82727 1.83259 1.83614 1.83664 1.83939 1.84069 1.84442 1.84698 1.84938 1.85310 1.85447 1.85614 1.86046 1.86398 1.86600 1.86745 1.87270 1.87475 1.87865 1.87998 1.88315 1.88571 1.88593 1.89010 1.89587 1.89903 1.90146 1.90507 1.90819 1.91134 1.91481 1.91601 1.92127 1.92472 1.93252 1.93406 1.93807 1.93994 1.94465 1.94723 1.94892 1.95578 1.95792 1.96543 1.96687 1.96959 1.97439 1.97858 1.98256 1.98579 1.98918 1.99577 1.99692 2.00278 2.00743 2.01035 2.01295 2.02237 2.02931 2.03126 2.03243 2.03730 2.03963 2.04179 2.04606 2.04737 2.05425 2.05958 2.06342 2.06890 2.07417 2.07847 2.08111 2.08913 2.09294 2.09852 2.10096 2.10273 2.10514 2.11103 2.11963 2.12025 2.12509 2.12773 2.13192 2.13492 2.13960 2.14259 2.14884 2.15083 2.15293 2.15788 2.16107 2.16808 2.17026 2.17927 2.18144 2.18322 2.18783 2.19301 2.20022 2.20252 2.20758 2.20866 2.21165 2.21540 2.22567 2.22690 2.23246 2.23689 2.24204 2.24294 2.25200 2.25631 2.26089 2.26517 2.27015 2.27222 2.27703 2.27922 2.28426 2.28682 2.29672 2.30646 2.31241 2.31404 2.31675 2.31871 2.32807 2.32989 2.33402 2.33493 2.34134 2.34220 2.34825 2.35165 2.35462 2.35764 2.36196 2.36656 2.37161 2.37588 2.37806 2.38536 2.39448 2.39839 2.40101 2.40197 2.40672 2.41034 2.41579 2.42133 2.42521 2.42930 2.43741 2.44296 2.44739 2.45035 2.45571 2.46218 2.46534 2.47114 2.47504 2.48308 2.48604 2.49141 2.49492 2.49660 2.50547 2.51708 2.51774 2.52143 2.52805 2.53335 2.53633 2.55180 2.55853 2.56559 2.57173 2.58250 2.58591 2.59059 2.60421 2.60727 2.61535 2.62254 2.63101 2.63719 2.64114 2.64238 2.64973 2.65497 2.66383 2.66972 2.67534 2.67855 2.68326 2.68796 2.69140 2.69890 2.70161 2.70612 2.70941 2.71739 2.72666 2.72975 2.73403 2.73696 2.74248 2.74981 2.75697 2.76219 2.77067 2.77747 2.77812 2.78328 2.78711 2.79499 2.79599 2.79795 2.80725 2.81555 2.82425 2.82746 2.83241 2.83507 2.83706 2.84359 2.84429 2.84518 2.85189 2.85336 2.85455 2.86076 2.86283 2.86458 2.87048 2.87492 2.87888 2.88101 2.88241 2.88880 2.89014 2.89376 2.89958 2.90246 2.90300 2.90501 2.90706 2.91052 2.91411 2.91590 2.92130 2.92368 2.92415 2.92926 2.93304 2.93585 2.94081 2.94588 2.94744 2.95493 2.95626 2.95724 2.96263 2.96567 2.96662 2.97008 2.97278 2.97511 2.98008 2.98410 2.98510 2.99108 2.99508 2.99734 3.00285 3.00613 3.00764 3.00890 3.01251 3.01414 3.01715 3.02106 3.02622 3.02993 3.03626 3.03933 3.04054 3.04461 3.04804 3.05060 3.05193 3.05385 3.06355 3.06599 3.07032 3.07159 3.07672 3.08142 3.08466 3.08856 3.09208 3.09395 3.09572 3.09694 3.10070 3.10265 3.10499 3.11080 3.11125 3.11534 3.11678 3.11971 3.12446 3.12802 3.13318 3.13361 3.13495 3.13732 3.13893 3.14404 3.14583 3.14701 3.14884 3.15318 3.15389 3.15958 3.16132 3.16534 3.16657 3.16824 3.17018 3.17145 3.17310 3.17729 3.17838 3.18335 3.18546 3.18638 3.18860 3.19117 3.19229 3.19644 3.20126 3.20592 3.20756 3.20959 3.21134 3.21741 3.21787 3.22047 3.22222 3.22439 3.22620 3.22783 3.23013 3.23111 3.23589 3.23761 3.23986 3.24062 3.24530 3.24822 3.25358 3.25498 3.25754 3.26266 3.26278 3.26376 3.26686 3.27080 3.27126 3.27319 3.27433 3.28043 3.28406 3.28742 3.29121 3.29310 3.29576 3.29649 3.30159 3.30499 3.30606 3.30944 3.31130 3.31250 3.31483 3.31901 3.32469 3.32638 3.32885 3.33121 3.33599 3.33940 3.34083 3.34251 3.34648 3.34936 3.35333 3.35541 3.35656 3.36078 3.36203 3.36835 3.36997 3.37114 3.37521 3.37685 3.37922 3.38026 3.38222 3.38485 3.38651 3.39293 3.39356 3.39504 3.39727 3.40222 3.40471 3.41021 3.41166 3.41292 3.41517 3.41711 3.41893 3.42098 3.42755 3.42910 3.43302 3.43645 3.44018 3.44082 3.44626 3.44733 3.45064 3.45212 3.45498 3.45568 3.45792 3.45805 3.46299 3.46884 3.47084 3.47302 3.47570 3.47731 3.47919 3.48107 3.48433 3.48549 3.49061 3.49138 3.49286 3.49552 3.49621 3.50121 3.50445 3.50604 3.50729 3.51217 3.51337 3.51665 3.51991 3.52333 3.52436 3.52895 3.52921 3.53384 3.53446 3.53864 3.53972 3.54184 3.54442 3.54533 3.54633 3.54926 3.55296 3.55570 3.55817 3.56015 3.56153 3.56679 3.56893 3.57078 3.57211 3.57411 3.57854 3.58055 3.58085 3.58473 3.58579 3.58865 3.59038 3.59314 3.59731 3.59779 3.59950 3.60194 3.60460 3.60843 3.61117 3.61282 3.61373 3.61816 3.62076 3.62563 3.62673 3.62935 3.63044 3.63303 3.63380 3.63869 3.64284 3.64534 3.64744 3.64964 3.65273 3.65461 3.65617 3.65934 3.66440 3.66723 3.66841 3.66962 3.67089 3.67379 3.67654 3.68080 3.68265 3.68387 3.68534 3.68976 3.69158 3.69441 3.69746 3.70228 3.70387 3.70827 3.70904 3.71143 3.71521 3.71679 3.71845 3.72065 3.72334 3.72943 3.73294 3.73335 3.73807 3.73963 3.74463 3.74625 3.74716 3.75004 3.75806 3.75921 3.76460 3.76738 3.77018 3.77530 3.77769 3.77929 3.78563 3.78915 3.79126 3.79595 3.79946 3.80243 3.80538 3.80778 3.81271 3.81305 3.81544 3.82076 3.82369 3.82697 3.82874 3.83157 3.83444 3.83830 3.84115 3.84785 3.85078 3.85375 3.85857 3.86025 3.86121 3.86921 3.87351 3.87817 3.88017 3.88388 3.88612 3.88927 3.89412 3.89665 3.89695 3.90103 3.90524 3.90712 3.90987 3.91242 3.91550 3.91878 3.92199 3.92450 3.92919 3.93028 3.93557 3.93786 3.94053 3.94517 3.94969 3.95632 3.95843 3.96469 3.96908 3.97091 3.97569 3.97954 3.98434 3.98739 3.98935 3.99132 3.99762 4.00003 4.00305 4.00694 4.00834 4.01307 4.01595 4.02045 4.02756 4.02873 4.03343 4.03621 4.04034 4.04451 4.04852 4.05095 4.05380 4.05611 4.06252 4.06634 4.06899 4.07279 4.07764 4.08257 4.08769 4.08981 4.09303 4.09623 4.10114 4.10284 4.10486 4.10823 4.11003 4.11151 4.11470 4.11727 4.11933 4.12249 4.12709 4.12875 4.13321 4.13350 4.13484 4.13900 4.14073 4.14576 4.14819 4.14929 4.15189 4.15443 4.15635 4.15833 4.16301 4.16494 4.17013 4.17203 4.17449 4.18050 4.18340 4.18365 4.18960 4.19121 4.19500 4.19649 4.19863 4.20296 4.20734 4.20910 4.21177 4.21517 4.21913 4.22122 4.22371 4.22798 4.22956 4.23389 4.23925 4.24112 4.24195 4.24577 4.24760 4.24913 4.25252 4.25681 4.25839 4.26080 4.26485 4.26709 4.27083 4.27448 4.27766 4.27889 4.28038 4.28183 4.28269 4.28609 4.28982 4.29246 4.29404 4.29776 4.29972 4.30121 4.30288 4.30474 4.30630 4.31165 4.31200 4.31466 4.31695 4.32096 4.32307 4.32528 4.32557 4.33036 4.33210 4.33359 4.33736 4.33807 4.33920 4.34082 4.34252 4.34462 4.34865 4.35400 4.35604 4.35794 4.35946 4.36258 4.36337 4.36819 4.37076 4.37261 4.37717 4.37931 4.38042 4.38742 4.39059 4.39207 4.39432 4.39629 4.40392 4.40548 4.40899 4.41002 4.41506 4.41766 4.41900 4.42010 4.42361 4.42967 4.43204 4.43547 4.43983 4.44138 4.44518 4.44596 4.45104 4.45623 4.46131 4.46437 4.46531 4.46870 4.47078 4.47321 4.47894 4.48147 4.48383 4.48617 4.48837 4.49370 4.49793 4.50172 4.50553 4.50827 4.51778 4.51900 4.52013 4.52261 4.53065 4.53249 4.53344 4.53455 4.53670 4.54120 4.54215 4.54521 4.54803 4.55383 4.55587 4.55897 4.56560 4.57087 4.57927 4.58518 4.58685 4.59155 4.59388 4.59907 4.60290 4.60924 4.61165 4.61642 4.61934 4.62905 4.62977 4.63619 4.63902 4.64125 4.64419 4.64847 4.65112 4.65581 4.65713 4.66176 4.66719 4.67449 4.68009 4.68123 4.68511 4.68560 4.69090 4.69329 4.69928 4.70033 4.70146 4.70869 4.71326 4.71986 4.72128 4.72510 4.73224 4.73792 4.74115 4.74628 4.74918 4.75258 4.75446 4.75479 4.76080 4.76323 4.76654 4.76698 4.77210 4.77375 4.77777 4.77985 4.78358 4.78695 4.79187 4.79271 4.79763 4.79967 4.80273 4.80866 4.81269 4.81754 4.82274 4.82537 4.82768 4.83264 4.83392 4.83744 4.84299 4.84449 4.84908 4.85255 4.85872 4.86321 4.86648 4.87027 4.87503 4.88172 4.88439 4.88507 4.89407 4.90310 4.90573 4.90894 4.91233 4.91623 4.92076 4.92460 4.92680 4.93328 4.93594 4.94096 4.94239 4.94743 4.95173 4.95270 4.95765 4.96057 4.96417 4.96928 4.96940 4.97734 4.97914 4.98623 4.99152 4.99846 5.00164 5.00533 5.01061 5.01824 5.02043 5.02533 5.02644 5.02973 5.03514 5.04001 5.04206 5.04922 5.05478 5.05859 5.06154 5.07111 5.07307 5.08415 5.08677 5.09517 5.10019 5.10624 5.10730 5.11799 5.12333 5.12645 5.13085 5.13813 5.14612 5.14810 5.15426 5.15645 5.16009 5.16323 5.16683 5.16931 5.17280 5.17587 5.18331 5.19100 5.20348 5.20631 5.21129 5.21863 5.22105 5.22743 5.22978 5.24092 5.24536 5.25189 5.25367 5.26252 5.26557 5.27200 5.27832 5.27938 5.28923 5.29233 5.30456 5.30781 5.31009 5.32076 5.32463 5.32859 5.33190 5.33658 5.34316 5.34394 5.34644 5.34967 5.36427 5.36618 5.36948 5.37338 5.37966 5.38024 5.38981 5.39116 5.39599 5.40010 5.40450 5.40510 5.40767 5.41131 5.41407 5.41934 5.42144 5.42402 5.42905 5.43287 5.43544 5.43825 5.44004 5.44175 5.45198 5.45376 5.45399 5.45808 5.45888 5.46362 5.46572 5.46902 5.46976 5.47593 5.47895 5.48420 5.48790 5.49431 5.49797 5.50382 5.50996 5.51276 5.51662 5.52268 5.53073 5.53676 5.54491 5.54669 5.54716 5.55478 5.56185 5.56292 5.57351 5.57629 5.57761 5.57923 5.58829 5.59132 5.59538 5.59939 5.60563 5.61417 5.61662 5.62814 5.63300 5.64180 5.64497 5.64802 5.65060 5.65786 5.66115 5.66558 5.66825 5.67067 5.67557 5.67982 5.69712 5.70238 5.71099 5.71236 5.71431 5.72012 5.72450 5.73345 5.73507 5.73740 5.74412 5.74812 5.74985 5.75233 5.75534 5.75822 5.76063 5.77069 5.77365 5.77455 5.78008 5.78107 5.78380 5.78928 5.79763 5.80070 5.80462 5.80784 5.81175 5.81429 5.82888 5.83223 5.83834 5.84744 5.84906 5.85494 5.85771 5.86265 5.86709 5.87197 5.87773 5.89054 5.90615 5.91342 5.92065 5.92661 5.93515 5.94604 5.95135 5.95801 5.96710 5.97390 5.97641 5.98539 5.99340 6.00611 6.01436 6.01961 6.02384 6.03662 6.05143 6.05451 6.05583 6.06149 6.08553 6.09215 6.15422 6.19501 6.21189 6.27199 6.35605 6.39794 6.44127 6.49718 6.54050 6.55602 6.56212 6.57913 6.61021 6.74833 6.75908 6.82414 6.84652 6.87084 6.87726 6.97836 7.18860 7.23667 7.32590 7.42216 7.46561 7.76457 12.98551 12.98584 12.98729 12.98785 12.98835 12.99094 12.99431 13.00039 13.03186 13.18556 13.20782 13.22442 13.23640 13.27772 13.32037 13.51106 23.23310 23.28188 23.28851 23.32781 23.34437 23.37122 23.38699 23.39837 23.42537 23.43583 23.46431 23.52310 23.54285 23.56128 23.56550 23.57211 23.58620 23.65189 23.71465 23.77481 23.85261 23.86929 23.88216 23.89133 23.89239 23.90071 23.95328 23.98244 23.98552 24.00373 24.02054 24.06378 24.12328 24.12958 33.46447 33.64846 44.49681 44.70776</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="90">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="90">Cu N N C H C C H C H C C C H H H C H C H C H C C H C H H H C H H H C C C H C H C H C C H C H H H C H H H C H C H H H C H H H C H H H C H O H C H H C H H C C C C H H O H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="90">0.114920 0.425180 0.456737 1.401345 0.143094 1.165855 -0.171981 0.022305 -0.239320 0.052372 -0.689700 0.230888 -1.329130 0.219450 0.202212 0.221426 -0.252509 -0.025755 -0.181791 0.094967 -0.276554 -0.003787 0.008033 1.423558 0.045653 -0.832985 0.228931 0.150809 -0.080692 -1.359895 0.169565 0.242935 0.241223 -0.415116 0.246997 -0.329631 -0.033943 -0.053255 -0.023074 -0.188701 -0.075608 0.157768 1.363072 0.026239 -1.308437 0.241731 0.223568 0.178612 -0.922876 0.205851 0.192087 -0.121239 1.467873 0.073224 -1.328577 0.207212 0.209343 0.229044 -0.976249 -0.132294 0.177817 0.216154 -0.941176 -0.024429 0.128797 0.168027 -0.611015 -0.349016 -0.930367 0.228350 -0.005461 0.093808 0.193893 0.445273 0.257183 -0.118032 -0.539632 1.783798 -0.942959 -1.047333 0.119000 0.227355 -0.485630 0.121019 0.082128 0.050950 0.159384 0.141519 0.226762 0.242856</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.3599 9.8338 4.7645</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.6433</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-206.6966 -277.2794 -200.2023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4669 41.9559 25.8746</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3628 -49.2200 27.8571 -0.4669 41.9559 25.8746</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1717.4048 632.6550 -3274.9123 -653.1076 147.8865 -1018.7963 -370.6228 219.7614 -1305.6781 -0.3155</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19314.9150 -11116.4278 -39428.9609 2012.7604 -8944.1766 2059.8325 2434.4313 -8173.0838 2243.3964 -4911.0578 -9285.7669 -9080.3795 774.2092 -3323.7242 824.9120</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-G15NODEN3</scalar>
                           <formula concise="C 34.0 H 51.0 Cu 1.0 N 2.0 O 2.0" formalCharge="0">
                              <atomArray count="34.0 51.0 1.0 2.0 2.0" elementType="C H Cu N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">G1JESUS</scalar>
                           <scalar dataType="xsd:string">26-Jun-2024</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevB.01</scalar>
                           <scalar dataType="xsd:string">HF=-3227.5992592</scalar>
                           <scalar dataType="xsd:string">RMSD=9.061e-08</scalar>
                           <scalar dataType="xsd:string">Dipole=2.5021725,3.8689102,1.8744959</scalar>
                           <scalar dataType="xsd:string">Quadrupole=15.8827428,-36.5938452,20.7111025,-0.347158,31.1931883,19.237134</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C34H51Cu1N2O2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Cu" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.267257</scalar>
                           <scalar dataType="xsd:string">-1.02767</scalar>
                           <scalar dataType="xsd:string">4.296312</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.510105</scalar>
                           <scalar dataType="xsd:string">0.819549</scalar>
                           <scalar dataType="xsd:string">6.206582</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.668229</scalar>
                           <scalar dataType="xsd:string">-0.974419</scalar>
                           <scalar dataType="xsd:string">6.059822</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.32539</scalar>
                           <scalar dataType="xsd:string">-3.309514</scalar>
                           <scalar dataType="xsd:string">7.174114</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.09976</scalar>
                           <scalar dataType="xsd:string">-2.254677</scalar>
                           <scalar dataType="xsd:string">7.32962</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.561409</scalar>
                           <scalar dataType="xsd:string">-0.372091</scalar>
                           <scalar dataType="xsd:string">5.560271</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.563794</scalar>
                           <scalar dataType="xsd:string">0.959785</scalar>
                           <scalar dataType="xsd:string">7.097688</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.687951</scalar>
                           <scalar dataType="xsd:string">1.839934</scalar>
                           <scalar dataType="xsd:string">7.702998</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.292077</scalar>
                           <scalar dataType="xsd:string">-0.177461</scalar>
                           <scalar dataType="xsd:string">7.009648</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.184712</scalar>
                           <scalar dataType="xsd:string">-0.491904</scalar>
                           <scalar dataType="xsd:string">7.520503</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.11785</scalar>
                           <scalar dataType="xsd:string">-2.282519</scalar>
                           <scalar dataType="xsd:string">5.654762</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.490082</scalar>
                           <scalar dataType="xsd:string">-3.408136</scalar>
                           <scalar dataType="xsd:string">6.201793</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.682274</scalar>
                           <scalar dataType="xsd:string">-3.904802</scalar>
                           <scalar dataType="xsd:string">8.543429</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.846761</scalar>
                           <scalar dataType="xsd:string">-3.784568</scalar>
                           <scalar dataType="xsd:string">9.237802</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.556922</scalar>
                           <scalar dataType="xsd:string">-3.413271</scalar>
                           <scalar dataType="xsd:string">8.977026</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.900445</scalar>
                           <scalar dataType="xsd:string">-4.97277</scalar>
                           <scalar dataType="xsd:string">8.469439</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.954623</scalar>
                           <scalar dataType="xsd:string">-4.660166</scalar>
                           <scalar dataType="xsd:string">5.792866</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.488271</scalar>
                           <scalar dataType="xsd:string">-5.554217</scalar>
                           <scalar dataType="xsd:string">6.186049</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.988223</scalar>
                           <scalar dataType="xsd:string">-4.773929</scalar>
                           <scalar dataType="xsd:string">4.87725</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.329788</scalar>
                           <scalar dataType="xsd:string">-5.755052</scalar>
                           <scalar dataType="xsd:string">4.569778</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.575307</scalar>
                           <scalar dataType="xsd:string">-3.637768</scalar>
                           <scalar dataType="xsd:string">4.332902</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.363699</scalar>
                           <scalar dataType="xsd:string">-3.748713</scalar>
                           <scalar dataType="xsd:string">3.600693</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.147561</scalar>
                           <scalar dataType="xsd:string">-2.364434</scalar>
                           <scalar dataType="xsd:string">4.703299</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.698332</scalar>
                           <scalar dataType="xsd:string">-1.11649</scalar>
                           <scalar dataType="xsd:string">4.02775</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.58983</scalar>
                           <scalar dataType="xsd:string">-0.280285</scalar>
                           <scalar dataType="xsd:string">4.720491</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.857917</scalar>
                           <scalar dataType="xsd:string">-0.791817</scalar>
                           <scalar dataType="xsd:string">2.779999</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.949191</scalar>
                           <scalar dataType="xsd:string">-1.588788</scalar>
                           <scalar dataType="xsd:string">2.037897</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.193645</scalar>
                           <scalar dataType="xsd:string">0.141813</scalar>
                           <scalar dataType="xsd:string">2.321495</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a29"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.800069</scalar>
                           <scalar dataType="xsd:string">-0.690448</scalar>
                           <scalar dataType="xsd:string">3.028562</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a30"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">8.185546</scalar>
                           <scalar dataType="xsd:string">-1.211854</scalar>
                           <scalar dataType="xsd:string">3.672699</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a31"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">8.37185</scalar>
                           <scalar dataType="xsd:string">-1.940102</scalar>
                           <scalar dataType="xsd:string">2.880516</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a32"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">8.788792</scalar>
                           <scalar dataType="xsd:string">-1.492187</scalar>
                           <scalar dataType="xsd:string">4.539118</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a33"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">8.542781</scalar>
                           <scalar dataType="xsd:string">-0.244946</scalar>
                           <scalar dataType="xsd:string">3.310666</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a34"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.45615</scalar>
                           <scalar dataType="xsd:string">1.776235</scalar>
                           <scalar dataType="xsd:string">5.987877</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a35"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.563444</scalar>
                           <scalar dataType="xsd:string">2.654733</scalar>
                           <scalar dataType="xsd:string">4.902104</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a36"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.499462</scalar>
                           <scalar dataType="xsd:string">3.53081</scalar>
                           <scalar dataType="xsd:string">4.678933</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a37"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.541005</scalar>
                           <scalar dataType="xsd:string">4.216869</scalar>
                           <scalar dataType="xsd:string">3.842339</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a38"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.381009</scalar>
                           <scalar dataType="xsd:string">3.51781</scalar>
                           <scalar dataType="xsd:string">5.498086</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a39"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.447208</scalar>
                           <scalar dataType="xsd:string">4.183619</scalar>
                           <scalar dataType="xsd:string">5.29306</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a40"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.299232</scalar>
                           <scalar dataType="xsd:string">2.629121</scalar>
                           <scalar dataType="xsd:string">6.560972</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a41"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.597531</scalar>
                           <scalar dataType="xsd:string">2.608788</scalar>
                           <scalar dataType="xsd:string">7.165026</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a42"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.333941</scalar>
                           <scalar dataType="xsd:string">1.734883</scalar>
                           <scalar dataType="xsd:string">6.829583</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a43"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.193837</scalar>
                           <scalar dataType="xsd:string">0.695668</scalar>
                           <scalar dataType="xsd:string">7.932113</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a44"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.180658</scalar>
                           <scalar dataType="xsd:string">0.277122</scalar>
                           <scalar dataType="xsd:string">8.133635</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a45"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.678948</scalar>
                           <scalar dataType="xsd:string">1.290331</scalar>
                           <scalar dataType="xsd:string">9.248378</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a46"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.298019</scalar>
                           <scalar dataType="xsd:string">2.128107</scalar>
                           <scalar dataType="xsd:string">9.577607</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a47"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.693333</scalar>
                           <scalar dataType="xsd:string">0.529577</scalar>
                           <scalar dataType="xsd:string">10.032433</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a48"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.349715</scalar>
                           <scalar dataType="xsd:string">1.645943</scalar>
                           <scalar dataType="xsd:string">9.159898</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a49"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.294973</scalar>
                           <scalar dataType="xsd:string">-0.458108</scalar>
                           <scalar dataType="xsd:string">7.458258</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a50"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.713548</scalar>
                           <scalar dataType="xsd:string">-0.101449</scalar>
                           <scalar dataType="xsd:string">7.237242</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a51"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.223782</scalar>
                           <scalar dataType="xsd:string">-1.229974</scalar>
                           <scalar dataType="xsd:string">8.228418</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a52"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.689205</scalar>
                           <scalar dataType="xsd:string">-0.920505</scalar>
                           <scalar dataType="xsd:string">6.551679</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a53"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.749409</scalar>
                           <scalar dataType="xsd:string">2.63381</scalar>
                           <scalar dataType="xsd:string">3.950372</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a54"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.50162</scalar>
                           <scalar dataType="xsd:string">1.957924</scalar>
                           <scalar dataType="xsd:string">4.357816</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a55"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.404259</scalar>
                           <scalar dataType="xsd:string">4.014301</scalar>
                           <scalar dataType="xsd:string">3.811004</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a56"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.727678</scalar>
                           <scalar dataType="xsd:string">4.738684</scalar>
                           <scalar dataType="xsd:string">3.352253</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a57"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.293215</scalar>
                           <scalar dataType="xsd:string">3.948216</scalar>
                           <scalar dataType="xsd:string">3.178942</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a58"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.70835</scalar>
                           <scalar dataType="xsd:string">4.409379</scalar>
                           <scalar dataType="xsd:string">4.783001</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a59"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.327575</scalar>
                           <scalar dataType="xsd:string">2.077322</scalar>
                           <scalar dataType="xsd:string">2.581808</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a60"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.911102</scalar>
                           <scalar dataType="xsd:string">1.071886</scalar>
                           <scalar dataType="xsd:string">2.678425</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a61"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.183914</scalar>
                           <scalar dataType="xsd:string">2.024353</scalar>
                           <scalar dataType="xsd:string">1.905857</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a62"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.568113</scalar>
                           <scalar dataType="xsd:string">2.710116</scalar>
                           <scalar dataType="xsd:string">2.11666</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a63"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.06518</scalar>
                           <scalar dataType="xsd:string">-3.965141</scalar>
                           <scalar dataType="xsd:string">6.588999</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a64"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.828205</scalar>
                           <scalar dataType="xsd:string">-3.595323</scalar>
                           <scalar dataType="xsd:string">5.588675</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a65"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.20657</scalar>
                           <scalar dataType="xsd:string">-3.777667</scalar>
                           <scalar dataType="xsd:string">7.238628</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a66"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.183776</scalar>
                           <scalar dataType="xsd:string">-5.047428</scalar>
                           <scalar dataType="xsd:string">6.501805</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a67"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.728373</scalar>
                           <scalar dataType="xsd:string">-1.62275</scalar>
                           <scalar dataType="xsd:string">2.985622</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a68"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.542573</scalar>
                           <scalar dataType="xsd:string">-1.944395</scalar>
                           <scalar dataType="xsd:string">4.013872</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a69"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.91474</scalar>
                           <scalar dataType="xsd:string">-4.234518</scalar>
                           <scalar dataType="xsd:string">3.148499</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a70"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.682491</scalar>
                           <scalar dataType="xsd:string">-1.867082</scalar>
                           <scalar dataType="xsd:string">2.515702</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a71"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.031189</scalar>
                           <scalar dataType="xsd:string">-0.400755</scalar>
                           <scalar dataType="xsd:string">2.49783</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a72"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.637824</scalar>
                           <scalar dataType="xsd:string">0.310355</scalar>
                           <scalar dataType="xsd:string">2.000778</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a73"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.756577</scalar>
                           <scalar dataType="xsd:string">-0.705275</scalar>
                           <scalar dataType="xsd:string">1.729686</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a74"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.791247</scalar>
                           <scalar dataType="xsd:string">0.319862</scalar>
                           <scalar dataType="xsd:string">3.616251</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a75"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.440969</scalar>
                           <scalar dataType="xsd:string">-0.394153</scalar>
                           <scalar dataType="xsd:string">4.130902</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a76"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.083915</scalar>
                           <scalar dataType="xsd:string">0.697184</scalar>
                           <scalar dataType="xsd:string">4.36028</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a77"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.63962</scalar>
                           <scalar dataType="xsd:string">1.468341</scalar>
                           <scalar dataType="xsd:string">3.109531</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a78"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.131862</scalar>
                           <scalar dataType="xsd:string">-3.458049</scalar>
                           <scalar dataType="xsd:string">2.515215</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a79"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.333937</scalar>
                           <scalar dataType="xsd:string">-3.409116</scalar>
                           <scalar dataType="xsd:string">2.973288</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a80"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.258171</scalar>
                           <scalar dataType="xsd:string">-3.425989</scalar>
                           <scalar dataType="xsd:string">0.985053</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a81"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.996621</scalar>
                           <scalar dataType="xsd:string">2.239603</scalar>
                           <scalar dataType="xsd:string">2.663853</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a82"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.32163</scalar>
                           <scalar dataType="xsd:string">1.10842</scalar>
                           <scalar dataType="xsd:string">2.327881</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a83"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.38771</scalar>
                           <scalar dataType="xsd:string">2.014079</scalar>
                           <scalar dataType="xsd:string">4.207762</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a84"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.982933</scalar>
                           <scalar dataType="xsd:string">2.687178</scalar>
                           <scalar dataType="xsd:string">3.859727</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a85"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.312642</scalar>
                           <scalar dataType="xsd:string">-3.393547</scalar>
                           <scalar dataType="xsd:string">0.704814</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a86"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.376637</scalar>
                           <scalar dataType="xsd:string">-3.36047</scalar>
                           <scalar dataType="xsd:string">4.062733</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a87"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.265192</scalar>
                           <scalar dataType="xsd:string">-2.58531</scalar>
                           <scalar dataType="xsd:string">0.521556</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a88"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.896647</scalar>
                           <scalar dataType="xsd:string">-2.572083</scalar>
                           <scalar dataType="xsd:string">2.551341</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a89"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.827117</scalar>
                           <scalar dataType="xsd:string">-4.337687</scalar>
                           <scalar dataType="xsd:string">2.662462</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a90"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.165929</scalar>
                           <scalar dataType="xsd:string">-4.352451</scalar>
                           <scalar dataType="xsd:string">0.580192</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
