<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2153</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002785</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.3415"
                        y3="1.5756"
                        z3="-1.7599"/>
                  <atom elementType="O" id="a2" x3="2.2685" y3="1.9178" z3="1.6579"/>
                  <atom elementType="O" id="a3" x3="0.6015" y3="3.6503" z3="0.1386"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.1222"
                        y3="3.1384"
                        z3="1.2090"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.1554"
                        y3="0.7921"
                        z3="-0.3963"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.7312"
                        y3="0.7085"
                        z3="-0.1234"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.0820"
                        y3="1.9264"
                        z3="-0.5216"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.4476"
                        y3="-0.6964"
                        z3="0.6128"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3430"
                        y3="-0.0209"
                        z3="-0.2742"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2117"
                        y3="-1.3189"
                        z3="-1.0806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3549"
                        y3="-2.3533"
                        z3="-0.3918"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.5113"
                        y3="0.8155"
                        z3="-0.8001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9378"
                        y3="-3.2735"
                        z3="0.4797"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9803"
                        y3="-2.3889"
                        z3="-0.6263"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7484"
                        y3="1.6710"
                        z3="0.5811"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.9060"
                        y3="1.4876"
                        z3="-0.4965"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.9242"
                        y3="-0.1923"
                        z3="1.0103"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.5090"
                        y3="2.4340"
                        z3="0.2124"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.7351"
                        y3="1.6241"
                        z3="-0.0513"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4227"
                        y3="2.4390"
                        z3="-0.3629"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.1462"
                        y3="-4.2293"
                        z3="1.1163"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.1887"
                        y3="-3.3448"
                        z3="0.0106"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.2609"
                        y3="1.5996"
                        z3="0.5983"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.7718"
                        y3="-4.2649"
                        z3="0.8818"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.0328"
                        y3="2.3269"
                        z3="0.2905"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.3912"
                        y3="0.1607"
                        z3="0.1629"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.4454"
                        y3="-0.2072"
                        z3="-0.6576"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.5371"
                        y3="-1.5406"
                        z3="-1.0408"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.5693"
                        y3="-1.9841"
                        z3="0.2195"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.5852"
                        y3="-2.4524"
                        z3="-0.5982"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.4664"
                        y3="-0.2298"
                        z3="0.7919"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.8090"
                        y3="-1.1170"
                        z3="-2.0827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.2042"
                        y3="-1.7545"
                        z3="-1.2582"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.6428"
                        y3="0.7602"
                        z3="-1.2732"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.0072"
                        y3="-3.2568"
                        z3="0.6714"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.5133"
                        y3="-1.6778"
                        z3="-1.3025"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.2317"
                        y3="2.0728"
                        z3="0.3683"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.6810"
                        y3="2.1660"
                        z3="-1.3233"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.7018"
                        y3="0.8031"
                        z3="-0.8042"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.4417"
                        y3="-1.1546"
                        z3="0.8295"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.4974"
                        y3="0.2757"
                        z3="1.9020"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.9912"
                        y3="-0.3730"
                        z3="1.1729"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.7034"
                        y3="0.7126"
                        z3="0.5569"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.7233"
                        y3="1.3344"
                        z3="-1.1075"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.8775"
                        y3="2.4527"
                        z3="-1.3594"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.3723"
                        y3="3.4722"
                        z3="-0.0021"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.8061"
                        y3="1.6190"
                        z3="1.5971"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.2567"
                        y3="2.0462"
                        z3="0.7075"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.6000"
                        y3="-4.9456"
                        z3="1.7950"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.8818"
                        y3="-3.3719"
                        z3="-0.1713"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.1553"
                        y3="-5.0088"
                        z3="1.3778"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.9206"
                        y3="1.2334"
                        z3="-1.2465"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.1819"
                        y3="0.5122"
                        z3="-0.9992"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.3484"
                        y3="-1.8686"
                        z3="-1.6838"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.8010"
                        y3="-2.6545"
                        z3="0.5905"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.6364"
                        y3="-3.4966"
                        z3="-0.8847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 26 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.2597999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18,24-25H,11,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,24,21,22,28,30,13,14,27,23,29,20,10,19,11,26,9,18,25,15,12,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,27.1,28.1,29.1,30.1/rA:56O1O1O1O1NNNN2CCC3C3C3C3C3CCC3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s6s9;s11;s11;s2s5;s6;s6;s3s15;s18;s7;s13;s14;s20;s21s22;s4s7s19;s8s23;s26;s27;s8;s28s29;s9;s10;s10;s5;s13;s14;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s21;s22;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31396.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000002785.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002785</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">12 15 18 25 9 15 34 12 16 17 20 25 52 26 29 10 12 31 11 32 33 13 14 21 35 22 36 18 37 38 39 40 41 42 19 25 43 44 23 45 46 24 49 24 50 26 47 48 51 27 28 53 30 54 30 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.236 1.221 1.222 1.2289 1.4444 1.376 1.0162 1.3991 1.4582 1.4608 1.4441 1.3859 1.0158 1.3518 1.3519 1.5337 1.5301 1.0934 1.5095 1.0987 1.0983 1.395 1.3949 1.3948 1.0866 1.395 1.0867 1.5014 1.0938 1.0929 1.0939 1.0916 1.0938 1.0943 1.5077 1.5149 1.0962 1.0953 1.5268 1.0955 1.0955 1.3947 1.0861 1.3948 1.0862 1.509 1.0976 1.0968 1.086 1.3856 1.3904 1.0847 1.3905 1.0859 1.3856 1.0851 1.084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">9 9 15 12 12 16 20 20 25 26 5 5 5 10 10 12 9 9 9 11 11 32 10 10 13 1 1 6 11 11 21 11 11 22 2 2 5 6 6 6 37 37 38 6 6 6 40 40 41 3 3 15 18 18 18 25 25 43 7 7 7 23 23 45 13 13 24 14 14 24 20 20 20 26 26 47 21 21 22 4 4 7 8 8 23 26 26 28 27 27 30 8 8 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">15 34 34 16 17 17 25 52 52 29 10 12 31 12 31 31 11 32 33 32 33 33 13 14 14 6 9 9 21 35 35 22 36 36 5 18 18 37 38 39 38 39 39 40 41 42 41 42 42 15 19 19 25 43 44 43 44 44 23 45 46 45 46 46 24 49 49 24 50 50 26 47 48 47 48 48 22 51 51 7 19 19 23 27 27 28 53 53 30 54 54 30 55 55 29 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">122.8654 118.0349 118.9323 122.5367 122.5281 114.9352 122.4031 117.912 119.6725 116.3761 111.1936 106.9221 106.4254 110.3211 111.1391 110.696 112.8685 110.8185 110.0782 109.5166 108.3563 104.8687 119.9951 120.0082 119.9967 122.8455 119.8785 117.2397 120.0009 120.7519 119.2472 119.9953 120.7553 119.2494 129.0149 117.7403 113.2241 108.8718 111.0603 108.8904 109.1067 109.9114 108.99 110.8962 108.4997 110.2399 109.8623 108.0607 109.2678 117.2677 125.9115 116.8156 114.7202 109.0107 107.5687 106.5795 110.4582 108.3472 112.5644 106.8527 109.1622 110.5873 109.6587 107.8717 120.0017 120.0008 119.9976 119.9969 119.9934 120.0096 112.9549 109.6137 109.7097 108.3723 109.7918 106.1642 120.0085 120.0058 119.9857 125.0103 122.5018 112.4728 116.634 124.0421 119.3239 117.9052 121.8003 120.2943 119.7352 120.1409 120.1239 124.0278 115.1688 120.8034 117.9136 121.0116 121.0748</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">15 15 15 34 34 34 9 9 34 34 16 16 17 17 12 12 12 17 17 17 12 12 12 16 16 16 25 25 25 52 52 52 20 20 52 52 29 29 26 26 5 5 5 12 12 12 31 31 31 5 5 10 10 31 31 9 9 32 32 33 33 10 10 14 14 10 10 13 13 11 11 35 35 11 11 36 36 2 2 5 5 3 3 3 15 15 15 18 18 43 43 44 44 7 7 7 45 45 45 46 46 46 13 13 49 49 14 14 50 50 20 20 47 47 48 48 8 8 23 23 26 26 53 53 27 27 54 54 8 8 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">9 9 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 26 26 29 29 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 19 19 25 25 25 25 25 25 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">10 12 31 10 12 31 2 18 2 18 1 9 1 9 37 38 39 37 38 39 40 41 42 40 41 42 23 45 46 23 45 46 4 19 4 19 23 27 30 55 11 32 33 11 32 33 11 32 33 1 6 1 6 1 6 13 14 13 14 13 14 21 35 21 35 22 36 22 36 24 49 24 49 24 50 24 50 3 19 3 19 25 43 44 25 43 44 4 7 4 7 4 7 26 47 48 26 47 48 26 47 48 22 51 22 51 21 51 21 51 8 27 8 27 8 27 28 53 28 53 30 54 30 54 29 56 29 56 28 56 28 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">152.1635 -87.3523 30.9948 -32.5936 87.8906 -153.7623 0.0072 178.2944 -175.195 3.0923 -0.0032 -177.8046 -179.9989 2.1997 122.3743 2.2212 -117.7995 -57.6297 -177.7829 62.1965 41.5053 -79.2412 161.1396 -138.4907 100.7629 -18.8564 -89.9975 148.4188 32.0126 88.7223 -32.8614 -149.2675 0.0014 178.6159 -178.6966 -0.0821 -179.9956 -0.0018 -0.0091 179.9104 -77.7073 45.5415 161.0899 163.8356 -72.9156 42.6328 40.6575 163.9062 -80.5453 -36.1626 141.7072 84.8773 -97.253 -151.6868 26.1829 -89.981 89.9995 146.0507 -33.9688 32.1941 -147.8254 179.9956 -0.0107 0.0152 -179.9912 -179.9878 -0.0012 -0.0073 179.9792 -0.0138 -179.9862 179.9925 0.0201 -0.002 179.9425 -179.9887 -0.0442 59.9954 -120.7872 -118.501 60.7164 -31.3083 -150.7061 92.0158 149.5505 30.1528 -87.1253 -31.9384 149.4071 88.8073 -89.8472 -153.702 27.6435 -58.8642 62.0873 178.2928 60.5713 -178.4772 -62.2717 179.407 -59.6415 56.564 0.0045 -179.9717 179.9769 0.0008 0.0033 179.9795 -179.9411 0.0351 90.004 -89.9901 -31.6501 148.3557 -147.1987 32.8072 0.0101 -179.8731 -179.9963 0.1206 -0.0078 -179.9606 179.8772 -0.0756 -0.002 -179.9639 179.9508 -0.0111 0.011 179.9729 -179.9042 0.0577</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">296</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 138258 LenC2= 20876 LenP2D= 61833.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 9.67D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 68 out of a maximum of 296</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="162">0.00095 0.00162 0.00230 0.00320 0.00357 0.00480 0.00587 0.00656 0.00787 0.00917 0.01058 0.01138 0.01408 0.01649 0.01672 0.02050 0.02081 0.02134 0.02155 0.02161 0.02171 0.02201 0.02216 0.02222 0.02237 0.02240 0.02253 0.02267 0.02357 0.02395 0.02576 0.02633 0.02721 0.02772 0.03470 0.03719 0.03894 0.04133 0.04272 0.04726 0.04969 0.05338 0.05458 0.05565 0.05818 0.05843 0.06377 0.06854 0.07249 0.07445 0.07539 0.07673 0.07692 0.08859 0.09158 0.09267 0.09540 0.09667 0.12910 0.13071 0.14167 0.14485 0.14640 0.14872 0.15784 0.15911 0.15972 0.15980 0.15998 0.16003 0.16008 0.16020 0.16056 0.16095 0.16118 0.16202 0.16314 0.16562 0.17370 0.17759 0.20275 0.21181 0.21932 0.22008 0.22057 0.22236 0.22777 0.23067 0.23393 0.23561 0.23976 0.24313 0.24686 0.24859 0.25294 0.25330 0.25935 0.26477 0.26877 0.28142 0.28553 0.29719 0.30275 0.30607 0.31182 0.31594 0.31914 0.33371 0.33782 0.33904 0.34005 0.34024 0.34057 0.34166 0.34189 0.34264 0.34317 0.34372 0.34420 0.34488 0.34562 0.34681 0.35037 0.35151 0.35233 0.35270 0.35288 0.35313 0.35330 0.35401 0.35429 0.35526 0.36716 0.36892 0.37918 0.39068 0.40300 0.42033 0.42403 0.42663 0.43409 0.44051 0.44825 0.45690 0.46216 0.46490 0.46647 0.46953 0.47295 0.47809 0.49002 0.50338 0.51924 0.53472 0.54468 0.58588 0.65957 0.81711 0.88849 0.91846 0.92953 1.00848</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.13454556D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00128530 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000063 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="286">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000049 0.000008 0.006076 0.001285</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.408187e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">12 15 18 25 9 15 34 12 16 17 20 25 52 26 29 10 12 31 11 32 33 13 14 21 35 22 36 18 37 38 39 40 41 42 19 25 43 44 23 45 46 24 49 24 50 26 47 48 51 27 28 53 30 54 30 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.2753 1.2732 1.252 1.2847 1.475 1.3692 1.0465 1.386 1.4757 1.4802 1.4734 1.3585 1.041 1.3764 1.363 1.5573 1.5557 1.102 1.5214 1.1049 1.1063 1.4194 1.4191 1.4127 1.0979 1.4137 1.0964 1.5513 1.1068 1.1004 1.1065 1.1082 1.1032 1.1037 1.5465 1.5405 1.1045 1.1024 1.5486 1.1088 1.1033 1.4143 1.0961 1.4139 1.0963 1.5241 1.1084 1.1049 1.0961 1.4171 1.4126 1.0947 1.4131 1.095 1.4121 1.0953 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">9 9 15 12 12 16 20 20 25 26 5 5 5 10 10 12 9 9 9 11 11 32 10 10 13 1 1 6 11 11 21 11 11 22 2 2 5 6 6 6 37 37 38 6 6 6 40 40 41 3 3 15 18 18 18 25 25 43 7 7 7 23 23 45 13 13 24 14 14 24 20 20 20 26 26 47 21 21 22 4 4 7 8 8 23 26 26 28 27 27 30 8 8 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">15 34 34 16 17 17 25 52 52 29 10 12 31 12 31 31 11 32 33 32 33 33 13 14 14 6 9 9 21 35 35 22 36 36 5 18 18 37 38 39 38 39 39 40 41 42 41 42 42 15 19 19 25 43 44 43 44 44 23 45 46 45 46 46 24 49 49 24 50 50 26 47 48 47 48 48 22 51 51 7 19 19 23 27 27 28 53 53 30 54 54 30 55 55 29 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">121.5612 118.733 119.6429 118.4357 125.1526 116.4099 123.0443 113.0517 123.852 118.969 110.572 109.2959 107.6002 108.3421 109.7152 111.3232 113.2619 107.7914 107.1192 111.7628 110.0082 106.5715 120.2655 121.1776 118.554 122.5063 119.039 118.4381 121.0014 119.3868 119.6103 120.564 119.655 119.7786 124.881 120.1769 114.9336 110.5901 108.4184 110.3001 109.1853 108.6518 109.6803 111.8279 111.0503 108.2668 110.134 107.8693 107.5249 120.8852 120.8549 118.1575 112.0155 109.7662 107.3724 107.5234 110.5491 109.6097 110.4616 109.8407 108.2665 109.9686 110.7093 107.5311 119.9914 119.9661 120.0421 120.3977 119.6811 119.9212 114.4632 108.2645 108.7776 108.9006 109.2211 106.9503 119.4914 120.2073 120.3012 123.2871 120.8057 115.9067 117.0701 121.1065 121.8131 119.5526 119.735 120.7125 119.1036 120.3503 120.5456 123.0033 116.0167 120.9798 118.2618 121.5079 120.2298</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">15 15 15 34 34 34 9 9 34 34 16 16 17 17 12 12 12 17 17 17 12 12 12 16 16 16 25 25 25 52 52 52 20 20 52 52 29 29 26 26 5 5 5 12 12 12 31 31 31 5 5 10 10 31 31 9 9 32 32 33 33 10 10 14 14 10 10 13 13 11 11 35 35 11 11 36 36 2 2 5 5 3 3 3 15 15 15 18 18 43 43 44 44 7 7 7 45 45 45 46 46 46 13 13 49 49 14 14 50 50 20 20 47 47 48 48 8 8 23 23 26 26 53 53 27 27 54 54 8 8 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">9 9 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 26 26 29 29 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 19 19 25 25 25 25 25 25 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">10 12 31 10 12 31 2 18 2 18 1 9 1 9 37 38 39 37 38 39 40 41 42 40 41 42 23 45 46 23 45 46 4 19 4 19 23 27 30 55 11 32 33 11 32 33 11 32 33 1 6 1 6 1 6 13 14 13 14 13 14 21 35 21 35 22 36 22 36 24 49 24 49 24 50 24 50 3 19 3 19 25 43 44 25 43 44 4 7 4 7 4 7 26 47 48 26 47 48 26 47 48 22 51 22 51 21 51 21 51 8 27 8 27 8 27 28 53 28 53 30 54 30 54 29 56 29 56 28 56 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">147.6292 -93.1921 27.8224 -29.4741 89.7046 -149.2809 0.5705 179.5045 177.648 -3.418 -2.7763 175.7239 176.7008 -4.799 116.0288 -3.648 -123.757 -63.4938 176.8294 56.7204 86.1464 -37.3216 -155.1491 -94.367 142.165 24.3375 -143.5515 94.9728 -22.1773 38.982 -82.4937 160.3562 0.305 -179.4693 177.4977 -2.2766 178.785 -0.0704 -0.4479 179.4089 -65.87 58.3096 172.6567 174.376 -61.4444 52.9027 52.6571 176.8367 -68.8162 -70.32 111.1266 50.2306 -128.3227 170.9566 -7.5967 -86.368 93.0033 151.6449 -28.9838 33.4681 -147.1607 179.2779 -1.1806 -0.1096 179.4318 -179.312 0.1262 0.0697 179.5079 0.0728 179.8417 -179.4677 0.3012 0.0066 179.9794 -179.4309 0.5419 -33.033 143.3202 147.9785 -35.6682 -97.5527 143.0795 23.9953 86.0929 -33.2749 -152.3591 -68.7839 110.9965 51.8935 -128.3261 171.5118 -8.7078 -61.528 60.1338 176.013 59.8719 -178.4663 -62.587 178.5571 -59.7812 56.0981 0.0057 179.9066 -179.7631 0.1379 -0.045 -179.9458 179.9824 0.0815 44.8792 -136.274 -76.4333 102.4135 167.0971 -14.0562 0.4634 -179.5119 -178.3373 1.6875 -0.3454 179.9169 179.6296 -0.1081 -0.1385 -179.8617 179.5987 -0.1245 0.5529 -179.7203 -179.2969</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.3415"
                                 y3="1.5756"
                                 z3="-1.7599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.2685" y3="1.9178" z3="1.6579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.6015" y3="3.6503" z3="0.1386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.1222"
                                 y3="3.1384"
                                 z3="1.2090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.1554"
                                 y3="0.7921"
                                 z3="-0.3963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.7312"
                                 y3="0.7085"
                                 z3="-0.1234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.0820"
                                 y3="1.9264"
                                 z3="-0.5216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.4476"
                                 y3="-0.6964"
                                 z3="0.6128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3430"
                                 y3="-0.0209"
                                 z3="-0.2742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.2117"
                                 y3="-1.3189"
                                 z3="-1.0806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3549"
                                 y3="-2.3533"
                                 z3="-0.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.5113"
                                 y3="0.8155"
                                 z3="-0.8001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9378"
                                 y3="-3.2735"
                                 z3="0.4797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9803"
                                 y3="-2.3889"
                                 z3="-0.6263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.7484"
                                 y3="1.6710"
                                 z3="0.5811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.9060"
                                 y3="1.4876"
                                 z3="-0.4965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.9242"
                                 y3="-0.1923"
                                 z3="1.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.5090"
                                 y3="2.4340"
                                 z3="0.2124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.7351"
                                 y3="1.6241"
                                 z3="-0.0513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.4227"
                                 y3="2.4390"
                                 z3="-0.3629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.1462"
                                 y3="-4.2293"
                                 z3="1.1163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.1887"
                                 y3="-3.3448"
                                 z3="0.0106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.2609"
                                 y3="1.5996"
                                 z3="0.5983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.7718"
                                 y3="-4.2649"
                                 z3="0.8818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.0328"
                                 y3="2.3269"
                                 z3="0.2905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.3912"
                                 y3="0.1607"
                                 z3="0.1629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.4454"
                                 y3="-0.2072"
                                 z3="-0.6576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.5371"
                                 y3="-1.5406"
                                 z3="-1.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.5693"
                                 y3="-1.9841"
                                 z3="0.2195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.5852"
                                 y3="-2.4524"
                                 z3="-0.5982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.4664"
                                 y3="-0.2298"
                                 z3="0.7919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.8090"
                                 y3="-1.1170"
                                 z3="-2.0827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.2042"
                                 y3="-1.7545"
                                 z3="-1.2582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.6428"
                                 y3="0.7602"
                                 z3="-1.2732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.0072"
                                 y3="-3.2568"
                                 z3="0.6714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.5133"
                                 y3="-1.6778"
                                 z3="-1.3025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.2317"
                                 y3="2.0728"
                                 z3="0.3683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.6810"
                                 y3="2.1660"
                                 z3="-1.3233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.7018"
                                 y3="0.8031"
                                 z3="-0.8042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.4417"
                                 y3="-1.1546"
                                 z3="0.8295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.4974"
                                 y3="0.2757"
                                 z3="1.9020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.9912"
                                 y3="-0.3730"
                                 z3="1.1729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.7034"
                                 y3="0.7126"
                                 z3="0.5569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.7233"
                                 y3="1.3344"
                                 z3="-1.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.8775"
                                 y3="2.4527"
                                 z3="-1.3594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.3723"
                                 y3="3.4722"
                                 z3="-0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.8061"
                                 y3="1.6190"
                                 z3="1.5971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.2567"
                                 y3="2.0462"
                                 z3="0.7075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.6000"
                                 y3="-4.9456"
                                 z3="1.7950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.8818"
                                 y3="-3.3719"
                                 z3="-0.1713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.1553"
                                 y3="-5.0088"
                                 z3="1.3778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.9206"
                                 y3="1.2334"
                                 z3="-1.2465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.1819"
                                 y3="0.5122"
                                 z3="-0.9992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.3484"
                                 y3="-1.8686"
                                 z3="-1.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.8010"
                                 y3="-2.6545"
                                 z3="0.5905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.6364"
                                 y3="-3.4966"
                                 z3="-0.8847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.2597999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18,24-25H,11,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,24,21,22,28,30,13,14,27,23,29,20,10,19,11,26,9,18,25,15,12,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,27.1,28.1,29.1,30.1/rA:56O1O1O1O1NNNN2CCC3C3C3C3C3CCC3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s6s9;s11;s11;s2s5;s6;s6;s3s15;s18;s7;s13;s14;s20;s21s22;s4s7s19;s8s23;s26;s27;s8;s28s29;s9;s10;s10;s5;s13;s14;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s21;s22;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2202529 0.0759476 0.0601277</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-14.03285 -14.02252 -14.00571 -9.99889 -9.99838 -9.99417 -9.98969 -9.95644 -9.94971 -9.94386 -9.93643 -9.93593 -9.93209 -9.92407 -9.92365 -9.92298 -9.92222 -9.92179 -9.91904 -9.91448 -9.91394 -9.91376 -9.91345 -9.91216 -9.89821 -0.99246 -0.96682 -0.96158 -0.95784 -0.88940 -0.87027 -0.86224 -0.85292 -0.80158 -0.75225 -0.74489 -0.73888 -0.71883 -0.69332 -0.69269 -0.67706 -0.66547 -0.64091 -0.62558 -0.60485 -0.58898 -0.57747 -0.56435 -0.55703 -0.54838 -0.53361 -0.52876 -0.50353 -0.48505 -0.48101 -0.47142 -0.46749 -0.45706 -0.45486 -0.44524 -0.44206 -0.43570 -0.42775 -0.42734 -0.41907 -0.41526 -0.40935 -0.40105 -0.39891 -0.39256 -0.38861 -0.38312 -0.37475 -0.37297 -0.36920 -0.36770 -0.36426 -0.36081 -0.35894 -0.35555 -0.34868 -0.34695 -0.34432 -0.33826 -0.33432 -0.32907 -0.32542 -0.32049 -0.31447 -0.31285 -0.30761 -0.30678 -0.27388 -0.25195 -0.24293 -0.23890 -0.23613 -0.23228 -0.22141 -0.20863 -0.20530 -0.20411 -0.20223 -0.18511</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.07718 -0.07071 -0.05611 -0.04913 -0.04625 -0.02060 -0.01257 -0.00689 0.02942 0.04764 0.05888 0.06632 0.07387 0.07868 0.08336 0.09008 0.09358 0.09575 0.10019 0.10401 0.10974 0.11322 0.11600 0.11825 0.12066 0.12195 0.12660 0.13158 0.13378 0.14265 0.14417 0.14504 0.15101 0.15382 0.16096 0.16247 0.16932 0.17253 0.17382 0.17656 0.18353 0.18745 0.18945 0.19654 0.19849 0.20383 0.20967 0.21621 0.22005 0.22259 0.22689 0.23253 0.23565 0.24245 0.24316 0.24552 0.25258 0.25405 0.26236 0.26686 0.26805 0.27430 0.27552 0.28202 0.28269 0.28735 0.29133 0.29689 0.29865 0.30685 0.31381 0.31653 0.31874 0.33205 0.33380 0.33861 0.34077 0.34269 0.34623 0.35317 0.35407 0.35710 0.36056 0.36581 0.36803 0.37238 0.37555 0.37814 0.38200 0.38336 0.38843 0.39145 0.39909 0.40429 0.40552 0.40900 0.41360 0.41762 0.42080 0.42700 0.43450 0.43591 0.44411 0.44963 0.45566 0.46128 0.46901 0.47417 0.48215 0.49509 0.50607 0.51297 0.51678 0.52084 0.52425 0.53388 0.53860 0.54402 0.54720 0.55676 0.56714 0.58501 0.58732 0.59062 0.59657 0.59935 0.60256 0.61374 0.62228 0.62502 0.63450 0.63904 0.64811 0.65025 0.65506 0.66899 0.67212 0.67870 0.68686 0.70720 0.72367 0.73408 0.74336 0.75215 0.75944 0.76975 0.78098 0.78949 0.80867 0.81957 0.82557 0.83544 0.84542 0.85592 0.86948 0.87601 0.88037 0.88574 0.89108 0.89640 0.90177 0.90656 0.91405 0.91893 0.92210 0.93143 0.95319 0.95868 0.96371 0.97934 0.98097 0.99544 1.00567 1.01725 1.01966 1.02734 1.03342 1.04599 1.06327 1.07712 1.08364 1.09268 1.10248 1.11248 1.11764 1.12864 1.13730 1.14613 1.15287 1.16124 1.16834 1.17562 1.18538 1.20851 1.22574 1.24271 1.24831 1.30103 1.31695 1.34050 1.36824 1.38808 1.40388 1.43073 1.45653 1.47936 1.50239 1.51160 1.53064 1.65640 1.69809 1.72990 1.75063 22.30194 22.32830 22.38315 22.47072 22.47495 22.49148 22.52570 22.53374 22.54325 22.55039 22.56869 22.58007 22.58557 22.61433 22.63816 22.65207 22.65824 22.67110 22.68227 22.68896 22.74565 22.79844 31.49587 31.50003 31.50704 31.53864 41.52678 41.55409 41.57097 41.58361</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8075 -9.1006 -4.1659</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.1707</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.1650 -196.3855 -184.2865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.9307 23.2014 -10.7139</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">50.7807 -31.4398 -19.3408 -9.9307 23.2014 -10.7139</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.1537 -136.8667 -3.3439 -55.7995 -28.8587 -20.8270 -31.2160 -23.2566 0.2138 -0.7069</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.737004">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.853998"
                                 y3="2.0380"
                                 z3="-0.671105">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="0.049978"
                                 y3="2.770357"
                                 z3="-0.795066">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-0.511192"
                                 y3="-1.248292"
                                 z3="-0.222371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.045641"
                                 y3="-0.134321"
                                 z3="-0.328909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.18056"
                                 y3="-0.653642"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-2.499554"
                                 y3="-0.204676"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 y3="-1.368209"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.04813"
                                 y3="-1.288742"
                                 z3="-1.206024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.497496"
                                 y3="-0.887829"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a14"
                                 x3="1.223838"
                                 y3="-1.376476"
                                 z3="2.693393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a15"
                                 x3="1.906019"
                                 y3="1.188226"
                                 z3="-0.654501">
                              <property dictRef="g:atomicType">
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                                 y3="-1.26431"
                                 z3="-2.828236">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a17"
                                 x3="5.738828"
                                 y3="0.612413"
                                 z3="-1.165478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="0.467484"
                                 y3="1.617019"
                                 z3="-1.045927">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.406172"
                                 y3="0.61036"
                                 z3="-1.830146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.364514"
                                 y3="-1.038523"
                                 z3="0.02307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.002679"
                                 y3="-0.424447"
                                 z3="4.671485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.725986"
                                 y3="-0.914127"
                                 z3="3.933084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.713515"
                                 y3="-1.318855"
                                 z3="-0.683902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.61154"
                                 y3="-0.436213"
                                 z3="4.926311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.151422"
                                 y3="-0.359523"
                                 z3="-0.893673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-5.53653"
                                 y3="-0.073136"
                                 z3="-0.989926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.933465"
                                 y3="-0.024702"
                                 z3="-0.75639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.655635"
                                 y3="1.142468"
                                 z3="-1.090406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.570878"
                                 y3="2.127834"
                                 z3="-1.840811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.964629"
                                 y3="2.242969"
                                 z3="-1.645515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.949442"
                                 y3="0.110644"
                                 z3="0.50081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="2.518626"
                                 y3="-2.616188"
                                 z3="0.634182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.158352"
                                 y3="-2.318007"
                                 z3="1.237781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.202311"
                                 y3="-0.753625"
                                 z3="-0.306209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.579245"
                                 y3="-0.884093"
                                 z3="3.244244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.527331"
                                 y3="-1.736154"
                                 z3="1.926903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.860543"
                                 y3="-0.599745"
                                 z3="-3.712545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.407533"
                                 y3="-2.219354"
                                 z3="-3.073819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.955005"
                                 y3="-1.444673"
                                 z3="-2.563268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.423696"
                                 y3="0.437733"
                                 z3="-0.311862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.934783"
                                 y3="1.307954"
                                 z3="-0.871047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.318105"
                                 y3="1.095918"
                                 z3="-1.970997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.230958"
                                 y3="0.003993"
                                 z3="-2.498147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.122092"
                                 y3="1.194465"
                                 z3="-2.431469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.543176"
                                 y3="-0.528111"
                                 z3="0.99102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.833124"
                                 y3="-1.98136"
                                 z3="0.23762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.504264"
                                 y3="-1.852858"
                                 z3="-1.632335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.309829"
                                 y3="-2.003052"
                                 z3="-0.053804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.697661"
                                 y3="-0.059493"
                                 z3="5.436568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.353609"
                                 y3="-0.926671"
                                 z3="4.123237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.223886"
                                 y3="-0.078934"
                                 z3="5.887266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.023009"
                                 y3="0.53603"
                                 z3="-1.340645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.441239"
                                 y3="-0.890466"
                                 z3="-0.319333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.735587"
                                 y3="1.193574"
                                 z3="-0.916798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.989485"
                                 y3="2.957474"
                                 z3="-2.257192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.484234"
                                 y3="3.166563"
                                 z3="-1.916451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.2597999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18,24-25H,11,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,24,21,22,28,30,13,14,27,23,29,20,10,19,11,26,9,18,25,15,12,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,27.1,28.1,29.1,30.1/rA:56O1O1O1O1NNNN2CCC3C3C3C3C3CCC3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s6s9;s11;s11;s2s5;s6;s6;s3s15;s18;s7;s13;s14;s20;s21s22;s4s7s19;s8s23;s26;s27;s8;s28s29;s9;s10;s10;s5;s13;s14;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s21;s22;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2280487 0.0690920 0.0605833</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 333 333 333 333 333 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 138258 LenC2= 20729 LenP2D= 61359.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 1.08D-03 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 331 331 331 331 331 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.41890174885</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.06049252714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.358409221710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.84555141300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.785058885865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.87152849865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025977085646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.03373505558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162206556933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05528057290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021545517319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05863455907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003353986174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05890448480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000269925725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05897622963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071744833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896164611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014583515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896122304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000423073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896249780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001274763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896263454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896274613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896275509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896275562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896275566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05896275560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000058</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">-1372.05896276</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.367377181618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.784293500582e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.253162027521e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1952365278.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      396710 IEndB=      396710 NGot=  2818572288 MDV=   888200323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   888200323 LenY=   888075978</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  62128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.11127667e-01 -3.58045754e+00 -1.63897482e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003348159 0.026351710 -0.038117497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039631253 -0.000443475 0.053907684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006262961 0.047400799 -0.005027474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011464960 0.029190417 0.033268166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010421159 -0.005649311 0.008347590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011160174 -0.006758458 -0.010777176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009530824 0.005846622 -0.002135449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008226239 -0.002417239 0.004881675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005624197 0.002785752 0.000846875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001378260 -0.011262516 -0.002154943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009674776 0.013781462 -0.011238033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027699760 -0.012017735 0.032035598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005790566 -0.004114525 0.005423464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008832546 0.001757200 -0.002446796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024080238 -0.010873138 -0.044716914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038469 0.002028523 -0.004025735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004788007 0.002846523 0.001621738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320513 -0.021319603 -0.005131743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027202 -0.004639743 0.003979602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004011328 0.004269404 -0.004211381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005520565 -0.007130353 0.007718734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011368739 0.000447787 -0.001627664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004973069 -0.004871728 0.012519615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008061228 -0.009201300 0.005916762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001598640 -0.022488474 -0.031033567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005220051 0.032097713 0.014373234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012124377 -0.004214040 -0.010968620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016653925 -0.005277538 -0.013569765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017318729 -0.005701218 0.009099595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003114074 -0.013860934 -0.005470520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001080444 -0.003299477 0.005531427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001225353 0.006127976 -0.004445155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006431654 0.000969664 0.000738634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387650 0.002612323 -0.004328764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007355084 0.000951233 -0.000289403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001390929 0.004511962 -0.005267198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005273509 0.005439728 0.004759780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004056480 0.002245541 -0.003410162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009097654 -0.002323443 -0.002481894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001818046 -0.007715329 0.001849989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001190795 -0.001632610 0.011606509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004707700 -0.000455446 0.000415784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002439472 -0.008030837 0.001044910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230859 -0.004961256 -0.008104419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006408081 0.001646275 -0.005657589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654994 0.004805489 0.002721497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004655806 0.001168058 0.002571507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005661536 0.003663439 -0.001870070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002588060 -0.004515312 0.004069579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006832372 -0.000340558 -0.001091202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003697237 -0.004653940 0.002998811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002117194 -0.003324579 -0.000500092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003470175 0.005891397 -0.000276095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234254 -0.002359736 -0.003874733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005527925 -0.006031067 0.003027113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274525 -0.006952081 -0.001025814</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053907684</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011965685</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12231199871</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232641818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014419469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232638507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232647148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232649343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232649752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232649783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232649783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232649787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1372.12232650</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.365495460363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.782496675671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.254074890208e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1952365278.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      396710 IEndB=      396710 NGot=  2818572288 MDV=   888200323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   888200323 LenY=   888075978</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  62128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-18.772051 -18.748786 -18.731657 -18.717199 -14.031679 -14.030391 -14.027913 -14.015790 -10.017587 -10.003686 -9.995433 -9.985072 -9.977576 -9.966276 -9.952349 -9.949795 -9.943261 -9.943069 -9.942229 -9.930862 -9.925715 -9.915285 -9.915227 -9.902975 -9.895184 -9.895049 -9.894229 -9.893598 -9.893330 -9.887815 -0.972191 -0.958012 -0.937727 -0.929847 -0.897106 -0.854972 -0.841619 -0.838837 -0.765176 -0.758846 -0.750222 -0.721079 -0.707105 -0.686221 -0.665319 -0.660759 -0.644832 -0.625329 -0.618656 -0.601637 -0.594853 -0.567700 -0.555009 -0.548187 -0.533246 -0.516508 -0.504348 -0.488552 -0.484143 -0.474393 -0.466425 -0.458671 -0.449819 -0.445594 -0.442379 -0.436662 -0.430279 -0.419997 -0.413444 -0.407367 -0.400573 -0.394373 -0.393508 -0.389413 -0.388188 -0.380305 -0.373987 -0.367262 -0.365335 -0.361752 -0.359861 -0.356676 -0.355537 -0.349638 -0.348924 -0.343500 -0.338699 -0.334676 -0.331353 -0.324863 -0.324382 -0.320439 -0.310176 -0.306672 -0.298750 -0.287836 -0.284097 -0.281833 -0.261707 -0.243878 -0.231722 -0.228687 -0.223815 -0.218982 -0.212274 -0.208067 -0.195159 -0.191065 -0.185795 -0.099833 -0.091953 -0.075757 -0.034157 -0.028793 -0.024875 -0.012553 0.007675 0.050678 0.065929 0.077020 0.081307 0.083821 0.091121 0.095744 0.098166 0.101442 0.102926 0.105958 0.109313 0.114991 0.119924 0.120619 0.127398 0.130245 0.134660 0.138191 0.140438 0.141784 0.145357 0.149080 0.150909 0.152673 0.156616 0.162635 0.166737 0.167890 0.171207 0.173092 0.177211 0.179449 0.185985 0.187911 0.196341 0.197854 0.198649 0.207279 0.211476 0.215233 0.219111 0.227598 0.233093 0.238813 0.240279 0.242723 0.243766 0.244928 0.249698 0.259005 0.267867 0.271336 0.274529 0.279637 0.281617 0.288486 0.295793 0.301937 0.305026 0.306655 0.309694 0.310767 0.313593 0.315994 0.321088 0.330635 0.331634 0.334339 0.337350 0.338479 0.341976 0.347590 0.355776 0.359166 0.361644 0.364592 0.368202 0.371241 0.373725 0.377416 0.379103 0.383393 0.389885 0.395664 0.399236 0.405436 0.408034 0.408711 0.417987 0.418081 0.424319 0.427757 0.429458 0.432804 0.439653 0.450916 0.458877 0.460852 0.469636 0.476271 0.480744 0.488076 0.492876 0.500448 0.511328 0.517388 0.525524 0.530356 0.533377 0.536658 0.539707 0.555393 0.557531 0.562744 0.569878 0.575282 0.584030 0.593472 0.606585 0.621882 0.633368 0.636441 0.640618 0.645306 0.656466 0.663846 0.680103 0.688262 0.699730 0.718167 0.727876 0.736016 0.739777 0.749615 0.763942 0.781399 0.789101 0.799902 0.804430 0.823849 0.831409 0.844466 0.851883 0.862096 0.865823 0.870960 0.883584 0.885950 0.893287 0.895795 0.909710 0.920639 0.926539 0.932244 0.934971 0.939812 0.943447 0.953510 0.965697 0.975247 0.994984 1.003156 1.014362 1.021110 1.031756 1.046895 1.054787 1.059895 1.069669 1.080186 1.087496 1.096366 1.102956 1.110401 1.111940 1.134794 1.139244 1.147716 1.159263 1.174853 1.179756 1.195650 1.220357 1.222220 1.235786 1.253027 1.265007 1.291873 1.315190 1.330519 1.344222 1.372854 1.395912 1.400583 1.416718 1.442680 1.448301 1.465156 1.507015 1.567432 1.641141 1.723477 1.737888 1.760362 22.308200 22.327842 22.353425 22.451705 22.482405 22.489441 22.508867 22.543741 22.548839 22.556779 22.559099 22.569294 22.585598 22.602463 22.612003 22.629556 22.643763 22.668036 22.694107 22.697326 22.705067 22.797453 31.489973 31.503915 31.513167 31.535255 41.512659 41.561747 41.567240 41.591011</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.365495460363D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T09:44:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        z3="0.50081031"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.51862552"
                        y3="-2.61618797"
                        z3="0.63418208"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1583524"
                        y3="-2.31800678"
                        z3="1.23778133"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.20231149"
                        y3="-0.7536246"
                        z3="-0.30620854"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.57924455"
                        y3="-0.88409289"
                        z3="3.2442437"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.5273309"
                        y3="-1.73615364"
                        z3="1.92690309"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.8605425"
                        y3="-0.59974508"
                        z3="-3.71254456"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.40753256"
                        y3="-2.2193545"
                        z3="-3.07381893"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.95500478"
                        y3="-1.44467333"
                        z3="-2.56326844"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.4236957"
                        y3="0.43773323"
                        z3="-0.31186214"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.93478265"
                        y3="1.30795385"
                        z3="-0.87104659"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.31810505"
                        y3="1.09591828"
                        z3="-1.97099701"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.23095785"
                        y3="0.0039932"
                        z3="-2.49814741"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.12209184"
                        y3="1.19446512"
                        z3="-2.43146935"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.54317626"
                        y3="-0.52811102"
                        z3="0.99102046"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.8331237"
                        y3="-1.9813604"
                        z3="0.23762032"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.50426385"
                        y3="-1.85285763"
                        z3="-1.63233477"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.30982888"
                        y3="-2.00305213"
                        z3="-0.05380358"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.69766088"
                        y3="-0.05949282"
                        z3="5.43656752"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.35360921"
                        y3="-0.92667074"
                        z3="4.1232368"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.2238855"
                        y3="-0.078934"
                        z3="5.88726623"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.02300869"
                        y3="0.5360303"
                        z3="-1.34064543"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.44123852"
                        y3="-0.89046603"
                        z3="-0.31933304"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.73558705"
                        y3="1.19357385"
                        z3="-0.91679783"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.98948544"
                        y3="2.95747364"
                        z3="-2.2571915"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.48423399"
                        y3="3.1665628"
                        z3="-1.91645107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.2597999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18,24-25H,11,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,24,21,22,28,30,13,14,27,23,29,20,10,19,11,26,9,18,25,15,12,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,27.1,28.1,29.1,30.1/rA:56O1O1O1O1NNNN2CCC3C3C3C3C3CCC3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s6s9;s11;s11;s2s5;s6;s6;s3s15;s18;s7;s13;s14;s20;s21s22;s4s7s19;s8s23;s26;s27;s8;s28s29;s9;s10;s10;s5;s13;s14;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s21;s22;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2201</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002785</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.57568"
                        y3="-2.34757"
                        z3="-1.7370"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.8540"
                        y3="2.0380"
                        z3="-0.67111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.04998"
                        y3="2.77036"
                        z3="-0.79507"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.51119"
                        y3="-1.24829"
                        z3="-0.22237"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.04564"
                        y3="-0.13432"
                        z3="-0.32891"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.18056"
                        y3="-0.65364"
                        z3="-1.69118"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.49955"
                        y3="-0.20468"
                        z3="-0.8298"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.86795"
                        y3="1.00253"
                        z3="-1.52881"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3521"
                        y3="-0.70109"
                        z3="0.05504"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.16751"
                        y3="-1.84805"
                        z3="1.09219"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.61773"
                        y3="-1.36821"
                        z3="2.4272"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.04813"
                        y3="-1.28874"
                        z3="-1.20602"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4975"
                        y3="-0.88783"
                        z3="3.4321"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.22384"
                        y3="-1.37648"
                        z3="2.69339"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.90602"
                        y3="1.18823"
                        z3="-0.6545"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.89593"
                        y3="-1.26431"
                        z3="-2.82824"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.73883"
                        y3="0.61241"
                        z3="-1.16548"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.46748"
                        y3="1.61702"
                        z3="-1.04593"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.40617"
                        y3="0.61036"
                        z3="-1.83015"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.36451"
                        y3="-1.03852"
                        z3="0.02307"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.00268"
                        y3="-0.42445"
                        z3="4.67149"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.72599"
                        y3="-0.91413"
                        z3="3.93308"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.71352"
                        y3="-1.31886"
                        z3="-0.6839"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.61154"
                        y3="-0.43621"
                        z3="4.92631"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.15142"
                        y3="-0.35952"
                        z3="-0.89367"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.53653"
                        y3="-0.07314"
                        z3="-0.98993"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.93346"
                        y3="-0.0247"
                        z3="-0.75639"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.65564"
                        y3="1.14247"
                        z3="-1.09041"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.57088"
                        y3="2.12783"
                        z3="-1.84081"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.96463"
                        y3="2.24297"
                        z3="-1.64552"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.94944"
                        y3="0.11064"
                        z3="0.50081"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.51863"
                        y3="-2.61619"
                        z3="0.63418"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.15835"
                        y3="-2.31801"
                        z3="1.23778"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.20231"
                        y3="-0.75363"
                        z3="-0.30621"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.57925"
                        y3="-0.88409"
                        z3="3.24424"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.52733"
                        y3="-1.73615"
                        z3="1.9269"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.86054"
                        y3="-0.59975"
                        z3="-3.71255"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.40753"
                        y3="-2.21935"
                        z3="-3.07382"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.9550"
                        y3="-1.44467"
                        z3="-2.56327"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.4237"
                        y3="0.43773"
                        z3="-0.31186"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.93478"
                        y3="1.30795"
                        z3="-0.87105"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.31811"
                        y3="1.09592"
                        z3="-1.9710"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.23096"
                        y3="0.00399"
                        z3="-2.49815"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.12209"
                        y3="1.19447"
                        z3="-2.43147"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.54318"
                        y3="-0.52811"
                        z3="0.99102"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.83312"
                        y3="-1.98136"
                        z3="0.23762"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.50426"
                        y3="-1.85286"
                        z3="-1.63234"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.30983"
                        y3="-2.00305"
                        z3="-0.0538"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.69766"
                        y3="-0.05949"
                        z3="5.43657"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.35361"
                        y3="-0.92667"
                        z3="4.12324"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.22389"
                        y3="-0.07893"
                        z3="5.88727"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.02301"
                        y3="0.53603"
                        z3="-1.34065"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.44124"
                        y3="-0.89047"
                        z3="-0.31933"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.73559"
                        y3="1.19357"
                        z3="-0.9168"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.98949"
                        y3="2.95747"
                        z3="-2.25719"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.48423"
                        y3="3.16656"
                        z3="-1.91645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 26 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.2597999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18,24-25H,11,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,24,21,22,28,30,13,14,27,23,29,20,10,19,11,26,9,18,25,15,12,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,27.1,28.1,29.1,30.1/rA:56O1O1O1O1NNNN2CCC3C3C3C3C3CCC3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s6s9;s11;s11;s2s5;s6;s6;s3s15;s18;s7;s13;s14;s20;s21s22;s4s7s19;s8s23;s26;s27;s8;s28s29;s9;s10;s10;s5;s13;s14;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s21;s22;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-41068.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000002785-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002785</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000157 0.000050 0.062656 0.023091</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.827145e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2790.8039966988</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H26N4O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.478138"
                                 y3="-1.671704"
                                 z3="-2.198966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.318116"
                                 y3="-1.455416"
                                 z3="2.216664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.550065"
                                 y3="-1.273557"
                                 z3="2.609991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.476278"
                                 y3="0.220363"
                                 z3="-1.205135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.866843"
                                 y3="-0.534238"
                                 z3="0.110174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.828869"
                                 y3="-2.24732"
                                 z3="-0.384758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.652038"
                                 y3="-0.262328"
                                 z3="-0.538226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.235438"
                                 y3="-0.806051"
                                 z3="0.22706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.278191"
                                 y3="-0.256877"
                                 z3="-0.216397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.393971"
                                 y3="1.015452"
                                 z3="-1.106917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.970528"
                                 y3="2.289893"
                                 z3="-0.391899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.869869"
                                 y3="-1.461033"
                                 z3="-1.003792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.905042"
                                 y3="3.013438"
                                 z3="0.394064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.639921"
                                 y3="2.775024"
                                 z3="-0.481363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.505678"
                                 y3="-1.105249"
                                 z3="1.301031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.459507"
                                 y3="-3.330244"
                                 z3="-1.163946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.275906"
                                 y3="-2.099563"
                                 z3="1.018542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.017528"
                                 y3="-1.339114"
                                 z3="1.478824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.844476"
                                 y3="-1.739579"
                                 z3="0.234871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.271567"
                                 y3="0.876859"
                                 z3="-1.23771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.524784"
                                 y3="4.190262"
                                 z3="1.076801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.256867"
                                 y3="3.952856"
                                 z3="0.200134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.653308"
                                 y3="0.474445"
                                 z3="-1.809598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.195814"
                                 y3="4.664731"
                                 z3="0.98162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.316666"
                                 y3="-0.510509"
                                 z3="-0.564803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.672008"
                                 y3="0.049776"
                                 z3="-0.758538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.017748"
                                 y3="0.491928"
                                 z3="-0.800944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.930601"
                                 y3="0.040498"
                                 z3="0.17798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.120721"
                                 y3="-1.230539"
                                 z3="1.172499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.477605"
                                 y3="-0.839876"
                                 z3="1.186184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.81452"
                                 y3="-0.096339"
                                 z3="0.732828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.799467"
                                 y3="0.842283"
                                 z3="-2.022038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.450038"
                                 y3="1.093984"
                                 z3="-1.426885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.126578"
                                 y3="-0.244014"
                                 z3="-0.570294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.940584"
                                 y3="2.655559"
                                 z3="0.465205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.901212"
                                 y3="2.225857"
                                 z3="-1.076948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.214239"
                                 y3="-4.317364"
                                 z3="-0.727668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.076778"
                                 y3="-3.285255"
                                 z3="-2.194698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.559353"
                                 y3="-3.209078"
                                 z3="-1.169208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.087723"
                                 y3="-1.351424"
                                 z3="1.115799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.432238"
                                 y3="-1.832202"
                                 z3="1.677098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.669175"
                                 y3="-3.072463"
                                 z3="1.360604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.227488"
                                 y3="-2.358658"
                                 z3="-0.440338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.70819"
                                 y3="-2.326201"
                                 z3="0.588682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.384839"
                                 y3="1.730695"
                                 z3="-0.539497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.592682"
                                 y3="1.196722"
                                 z3="-2.046506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.504157"
                                 y3="-0.360567"
                                 z3="-2.523026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.059824"
                                 y3="1.323549"
                                 z3="-2.387963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.261088"
                                 y3="4.737204"
                                 z3="1.677013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.22495"
                                 y3="4.314462"
                                 z3="0.121218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.897331"
                                 y3="5.578255"
                                 z3="1.508631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.335889"
                                 y3="-0.826231"
                                 z3="0.007644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.338899"
                                 y3="1.179025"
                                 z3="-1.590348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.973775"
                                 y3="0.372744"
                                 z3="0.156826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.719601"
                                 y3="-1.902045"
                                 z3="1.939229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.149967"
                                 y3="-1.211921"
                                 z3="1.964601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.2597999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18,24-25H,11,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,24,21,22,28,30,13,14,27,23,29,20,10,19,11,26,9,18,25,15,12,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,27.1,28.1,29.1,30.1/rA:56O1O1O1O1NNNN2CCC3C3C3C3C3CCC3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s6s9;s11;s11;s2s5;s6;s6;s3s15;s18;s7;s13;s14;s20;s21s22;s4s7s19;s8s23;s26;s27;s8;s28s29;s9;s10;s10;s5;s13;s14;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s21;s22;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2280487 0.0690920 0.0605833</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 138258 LenC2= 20729 LenP2D= 61359.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 352 RedAO= T EigKep= 1.08D-03 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 331 331 331 331 331 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.53029767725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.53647596851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006178291262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.54771698365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.988758984863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.71067360135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.162956617699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.90803084793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197357246583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.89805749913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009973348806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05239630134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154338802215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.11772315648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065326855136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12111487564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003391719161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222768760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001112811962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12229421442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066526820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12232034079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026126370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12233446220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014121407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12221977668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000114685518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12220645587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013320807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222154044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015084568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222190437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222200167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222205850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222206443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222206461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222206472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.12222206473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1372.12222206</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.365496037667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.782497915158e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.254075658727e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1952370086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      401518 IEndB=      401518 NGot= 13421772800 MDV= 11491396027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 11491396027 LenY= 11491271682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  62128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 13421771884 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1951985199.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 5.28D+02 7.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 2.43D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 6.20D-01 6.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 2.95D-04 9.01D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 4.06D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 4.69D-12 2.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 1.43D-15 1.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 805 with 171 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 277.61 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">355.301 26.482 247.948 2.421 -9.184 229.579</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.552 51.699 407.663 -6.924 -37.937 500.981</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6279.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T09:49:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.77205 -18.74877 -18.73165 -18.71719 -14.03168 -14.03038 -14.02790 -14.01578 -10.01758 -10.00369 -9.99543 -9.98505 -9.97757 -9.96627 -9.95235 -9.94980 -9.94326 -9.94307 -9.94221 -9.93086 -9.92572 -9.91528 -9.91522 -9.90296 -9.89519 -9.89504 -9.89423 -9.89360 -9.89333 -9.88781 -0.97219 -0.95800 -0.93772 -0.92984 -0.89710 -0.85497 -0.84161 -0.83883 -0.76517 -0.75884 -0.75022 -0.72108 -0.70710 -0.68622 -0.66531 -0.66075 -0.64483 -0.62532 -0.61865 -0.60164 -0.59485 -0.56770 -0.55501 -0.54819 -0.53324 -0.51651 -0.50434 -0.48855 -0.48414 -0.47439 -0.46642 -0.45867 -0.44981 -0.44559 -0.44238 -0.43666 -0.43027 -0.42000 -0.41344 -0.40736 -0.40057 -0.39437 -0.39351 -0.38941 -0.38819 -0.38030 -0.37398 -0.36726 -0.36533 -0.36175 -0.35986 -0.35667 -0.35554 -0.34963 -0.34892 -0.34350 -0.33870 -0.33467 -0.33135 -0.32486 -0.32438 -0.32044 -0.31017 -0.30667 -0.29875 -0.28784 -0.28410 -0.28183 -0.26170 -0.24387 -0.23172 -0.22868 -0.22380 -0.21897 -0.21227 -0.20806 -0.19515 -0.19106 -0.18579</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.09983 -0.09195 -0.07576 -0.03415 -0.02879 -0.02487 -0.01254 0.00767 0.05068 0.06593 0.07702 0.08132 0.08387 0.09113 0.09575 0.09818 0.10145 0.10293 0.10596 0.10932 0.11502 0.11993 0.12063 0.12739 0.13026 0.13467 0.13820 0.14044 0.14180 0.14536 0.14908 0.15090 0.15269 0.15660 0.16265 0.16675 0.16789 0.17120 0.17309 0.17722 0.17947 0.18599 0.18794 0.19638 0.19787 0.19867 0.20731 0.21149 0.21528 0.21911 0.22762 0.23311 0.23884 0.24034 0.24275 0.24379 0.24494 0.24972 0.25901 0.26787 0.27138 0.27455 0.27965 0.28163 0.28854 0.29579 0.30195 0.30504 0.30665 0.30972 0.31078 0.31358 0.31599 0.32110 0.33065 0.33166 0.33434 0.33737 0.33850 0.34200 0.34764 0.35581 0.35915 0.36169 0.36462 0.36821 0.37125 0.37374 0.37742 0.37912 0.38341 0.38988 0.39567 0.39923 0.40545 0.40804 0.40871 0.41797 0.41800 0.42427 0.42776 0.42953 0.43283 0.43961 0.45092 0.45889 0.46088 0.46965 0.47629 0.48079 0.48809 0.49295 0.50045 0.51133 0.51746 0.52552 0.53037 0.53338 0.53665 0.53974 0.55542 0.55756 0.56281 0.56986 0.57533 0.58404 0.59346 0.60660 0.62188 0.63337 0.63647 0.64065 0.64531 0.65648 0.66385 0.68017 0.68831 0.69975 0.71818 0.72790 0.73601 0.73979 0.74964 0.76397 0.78143 0.78911 0.79990 0.80451 0.82387 0.83143 0.84451 0.85190 0.86210 0.86584 0.87097 0.88360 0.88595 0.89329 0.89580 0.90973 0.92062 0.92653 0.93225 0.93497 0.93983 0.94346 0.95353 0.96572 0.97524 0.99504 1.00317 1.01440 1.02113 1.03176 1.04691 1.05480 1.05996 1.06965 1.08018 1.08749 1.09634 1.10294 1.11040 1.11194 1.13480 1.13924 1.14774 1.15928 1.17486 1.17978 1.19567 1.22036 1.22223 1.23581 1.25303 1.26501 1.29189 1.31519 1.33053 1.34423 1.37288 1.39599 1.40058 1.41679 1.44271 1.44831 1.46517 1.50703 1.56745 1.64111 1.72350 1.73790 1.76038 22.30820 22.32785 22.35343 22.45171 22.48242 22.48945 22.50887 22.54374 22.54884 22.55678 22.55911 22.56930 22.58560 22.60247 22.61200 22.62956 22.64377 22.66805 22.69412 22.69733 22.70507 22.79746 31.48999 31.50393 31.51317 31.53527 41.51266 41.56176 41.56725 41.59102</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.288021 -0.271262 -0.152640 -0.336629 -0.375964 -0.119833 -0.347405 -0.153783 -0.145376 -0.678887 0.529645 0.243773 -0.416683 -0.417513 0.132257 -0.631128 -0.668921 0.120961 -0.649421 -0.376910 -0.229558 -0.238559 -0.495682 -0.243763 0.288250 0.281038 -0.350826 -0.164317 -0.342172 -0.175528 0.276654 0.265822 0.222342 0.386590 0.226183 0.272447 0.228028 0.280745 0.223592 0.223868 0.317084 0.227357 0.279687 0.248604 0.229253 0.263580 0.241062 0.222053 0.220979 0.218810 0.223722 0.390184 0.244419 0.247210 0.254009 0.240573</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.288021 -0.271262 -0.152640 -0.336629 0.010627 -0.119833 0.042780 -0.153783 0.131278 -0.190723 0.529645 0.243773 -0.190501 -0.145067 0.132257 0.101237 0.099388 0.120961 -0.121130 0.115923 -0.008579 -0.019750 -0.032567 -0.020041 0.288250 0.281038 -0.106407 0.082893 -0.088163 0.065045</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.03474359e+00 8.40514973e-02 -6.26372531e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.55300596e+02 2.64820085e+01 2.47948070e+02 2.42093773e+00 -9.18425077e+00 2.29578734e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7793 -4.8538 -2.3776 -0.0006 -0.0004 0.0007 5.1029 13.6917 20.3793</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.2597999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18,24-25H,11,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,24,21,22,28,30,13,14,27,23,29,20,10,19,11,26,9,18,25,15,12,8,7,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,27.1,28.1,29.1,30.1/rA:56O1O1O1O1NNNN2CCC3C3C3C3C3CCC3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s6s9;s11;s11;s2s5;s6;s6;s3s15;s18;s7;s13;s14;s20;s21s22;s4s7s19;s8s23;s26;s27;s8;s28s29;s9;s10;s10;s5;s13;s14;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s23;s23;s21;s22;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
