<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157214</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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="1.9971"
                        y3="-2.4371"
                        z3="-1.3011"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6799"
                        y3="-0.6570"
                        z3="-1.9102"/>
                  <atom elementType="O" id="a3" x3="2.1912" y3="2.6269" z3="1.3660"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.2273"
                        y3="-2.6656"
                        z3="-1.1888"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.2718"
                        y3="-3.0245"
                        z3="-0.5990"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6293"
                        y3="-2.3081"
                        z3="-1.2950"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1432"
                        y3="-1.6854"
                        z3="-0.0335"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1170"
                        y3="-0.6734"
                        z3="-0.0458"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.5611"
                        y3="-0.1258"
                        z3="1.1813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4476"
                        y3="-3.5265"
                        z3="-1.7394"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6148"
                        y3="-2.1505"
                        z3="1.1711"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6599"
                        y3="-0.1931"
                        z3="-1.2487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0186"
                        y3="-0.6062"
                        z3="2.3844"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0518"
                        y3="-1.6121"
                        z3="2.3778"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.5349"
                        y3="0.8861"
                        z3="1.1693"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6264"
                        y3="0.8129"
                        z3="-1.2419"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.0632"
                        y3="1.3516"
                        z3="-0.0352"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8010"
                        y3="-1.8087"
                        z3="-1.5057"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0919"
                        y3="-1.5910"
                        z3="-0.9316"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.7258"
                        y3="-0.8208"
                        z3="0.3158"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.6282"
                        y3="0.5596"
                        z3="0.2561"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.4953"
                        y3="-1.5106"
                        z3="1.4946"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.2906"
                        y3="1.2702"
                        z3="1.4079"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.1577"
                        y3="-0.8001"
                        z3="2.6463"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.0552"
                        y3="0.5904"
                        z3="2.6029"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.3096"
                        y3="-2.3920"
                        z3="-0.7438"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.5096"
                        y3="3.1899"
                        z3="0.3001"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.2996"
                        y3="2.6449"
                        z3="-0.0894"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.0570"
                        y3="4.2822"
                        z3="-0.3481"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.3865"
                        y3="3.2114"
                        z3="-1.1638"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.3710"
                        y3="4.8489"
                        z3="-1.4223"/>
                  <atom elementType="C"
                        id="a32"
                        x3="0.1492"
                        y3="4.3133"
                        z3="-1.8302"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.6502"
                        y3="-1.5808"
                        z3="-2.1114"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5001"
                        y3="-3.2656"
                        z3="-1.8920"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.0577"
                        y3="-3.9334"
                        z3="-2.6788"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4066"
                        y3="-4.3268"
                        z3="-0.9914"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.8759"
                        y3="-2.9458"
                        z3="1.2115"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.0155"
                        y3="-3.5857"
                        z3="-0.8327"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.3804"
                        y3="-0.5811"
                        z3="-2.2225"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.3458"
                        y3="-0.2002"
                        z3="3.3394"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.6430"
                        y3="-1.9770"
                        z3="3.3156"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.8912"
                        y3="1.3215"
                        z3="2.1006"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.0417"
                        y3="1.1733"
                        z3="-2.1787"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.8164"
                        y3="2.1341"
                        z3="-0.0306"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.2794"
                        y3="-0.9056"
                        z3="-1.7691"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.8388"
                        y3="1.0766"
                        z3="-0.6763"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.5628"
                        y3="-2.5937"
                        z3="1.5425"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.9711"
                        y3="-1.3296"
                        z3="3.5761"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.7902"
                        y3="1.1384"
                        z3="3.5029"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.1501"
                        y3="1.8015"
                        z3="0.4268"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.0082"
                        y3="4.6997"
                        z3="-0.0321"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.3401"
                        y3="2.7970"
                        z3="-1.4780"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.7881"
                        y3="5.7070"
                        z3="-1.9412"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.3855"
                        y3="4.7551"
                        z3="-2.6660"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
               </bondArray>
               <formula concise="C 27 H 22 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.3004999999997</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/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26,29H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,32,30,31,17,16,24,14,15,13,22,28,29,25,12,11,21,26,6,9,20,27,23,7,8,19,18,5,4,2,3,1/E:(3,4)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.3,21.3,22.3,23.3,24.3,25.3,27.3,28.1,30.1/rA:54OO1ONN1CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s7;s8;s9;s11s13;s9;s12;s15s16;s1s2s4;s1;s19;s20;s20;s3s21;s22;s23s24;s5s19;s3;s27;s27;s28;s29;s30s31;s6;s10;s10;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s21;s22;s24;s25;s28;s29;s30;s31;s32;/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-11592.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=000157214.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000157214</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 19 20 20 21 21 22 22 23 24 24 25 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">18 19 18 23 27 6 18 38 26 7 10 33 8 11 9 12 13 15 34 35 36 14 37 16 39 14 40 41 17 42 17 43 44 20 26 45 21 22 23 46 24 47 25 25 48 49 28 29 30 50 31 51 32 52 32 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3665 1.4321 1.2267 1.361 1.3848 1.4508 1.3755 1.016 1.1605 1.4977 1.5335 1.0936 1.4045 1.3952 1.4152 1.4044 1.4045 1.4044 1.095 1.0955 1.0962 1.3918 1.0863 1.3951 1.0849 1.3952 1.0881 1.0862 1.3952 1.088 1.3918 1.0863 1.0861 1.511 1.4696 1.0983 1.3851 1.3851 1.3948 1.0867 1.3947 1.0863 1.3948 1.3949 1.0861 1.0865 1.3831 1.3831 1.395 1.0863 1.3949 1.0858 1.3947 1.0862 1.395 1.0861 1.0861</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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">18 23 6 6 18 4 4 4 7 7 10 6 6 8 7 7 9 8 8 13 6 6 6 34 34 35 7 7 14 8 8 16 9 9 14 11 11 13 9 9 17 12 12 17 15 15 16 1 1 2 1 1 1 20 20 26 19 19 21 20 20 23 20 20 24 3 3 21 22 22 25 23 23 24 3 3 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">19 27 18 38 38 7 10 33 10 33 33 8 11 11 9 12 12 13 15 15 34 35 36 35 36 36 14 37 37 16 39 39 14 40 40 13 41 41 17 42 42 17 43 43 16 44 44 2 4 4 20 26 45 26 45 45 21 22 22 23 46 46 24 47 47 21 25 25 25 48 48 24 49 49 28 29 29 30 50 50 31 51 51 32 52 52 32 53 53 31 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">115.8531 117.7051 123.5087 118.6688 117.7901 111.8626 109.9445 103.7099 113.0369 110.2259 107.5699 122.0121 117.3007 120.6872 119.2608 121.463 119.2762 119.2873 119.2729 121.4399 111.3443 110.7138 111.2448 108.1248 107.757 107.4968 120.0472 122.26 117.6805 120.6806 123.1555 116.1528 120.6784 120.5349 118.7866 120.0391 120.0309 119.9297 120.6853 120.5357 118.779 120.0503 119.9947 119.9544 120.0346 119.9543 120.0111 124.5783 109.4733 125.9484 109.2029 110.1443 107.6046 111.906 110.6561 107.2249 119.3054 119.2775 121.4171 119.2863 119.8302 120.8655 119.298 121.5842 119.1157 120.0068 119.9925 120.0008 119.9932 120.0092 119.9972 120.0046 120.3319 119.6634 119.1551 119.1442 121.7006 119.1547 122.2966 118.5339 119.1523 120.9304 119.9173 119.995 119.9771 120.0273 119.9957 120.004 120.0004 120.0016 119.9975 120.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1659</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0613</scalar>
                     </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">19 19 18 18 18 27 27 23 23 18 18 18 38 38 38 6 6 38 38 4 4 10 10 33 33 4 4 4 7 7 7 33 33 33 6 6 11 11 6 6 8 8 7 7 12 12 7 7 9 9 8 8 15 15 8 8 13 13 7 7 37 37 8 8 39 39 9 9 40 40 9 9 42 42 12 12 43 43 1 1 26 26 45 45 19 19 22 22 19 19 21 21 20 20 46 46 20 20 47 47 3 3 21 21 22 22 48 48 3 3 29 29 3 3 28 28 27 27 50 50 27 27 51 51 28 28 52 52 29 29 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">18 18 19 19 19 23 23 27 27 6 6 6 6 6 6 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">2 4 20 26 45 21 25 28 29 7 10 33 7 10 33 1 2 1 2 8 11 8 11 8 11 34 35 36 34 35 36 34 35 36 9 12 9 12 14 37 14 37 13 15 13 15 16 39 16 39 14 40 14 40 17 42 17 42 13 41 13 41 17 43 17 43 11 41 11 41 16 44 16 44 15 44 15 44 21 22 21 22 21 22 23 46 23 46 24 47 24 47 3 25 3 25 25 48 25 48 24 49 24 49 23 49 23 49 30 50 30 50 31 51 31 51 32 52 32 52 32 53 32 53 31 54 31 54 30 54 30 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">30.0082 -149.9919 56.7238 179.9928 -63.4359 45.0289 -134.9892 44.9974 -134.9573 -88.9609 144.587 29.811 88.9198 -37.5323 -152.3083 -179.9962 0.0038 2.1058 -177.8943 145.7971 -34.1938 -89.4517 90.5575 30.9633 -149.0276 -176.1884 -55.8671 63.5971 58.0245 178.3458 -62.19 -63.894 56.4273 175.8915 179.9969 0.0095 -0.0125 -180.0 -179.9835 -1.2868 0.0255 178.7222 -0.0049 -179.9961 179.9828 -0.0083 -179.9916 1.2657 0.0209 -178.7218 0.0095 -179.9574 -179.9995 0.0336 -0.0079 179.9907 -179.9989 -0.0003 -0.0207 179.7687 -178.7762 1.0133 -0.0172 -179.7536 178.8101 -0.9263 0.0032 -179.7864 179.9707 0.1811 0.0118 179.9521 -179.9868 -0.0465 0.0007 -179.9395 179.7372 -0.203 -116.1395 63.875 121.6447 -58.3409 2.127 -177.8585 -179.9819 -1.5136 0.0033 178.4717 179.9834 -0.5439 -0.0018 179.4708 179.9717 -0.0102 1.5196 -178.4623 0.0072 179.7873 -179.4786 0.3015 -179.9663 0.1242 0.0156 -179.8939 -0.0142 179.896 -179.7943 0.1159 -179.9505 1.47 0.003 -178.5765 179.9599 -0.0137 0.0064 -179.9671 -0.0048 -179.7129 178.6285 -1.0795 -0.014 179.994 179.9598 -0.0322 -0.0028 -179.9305 179.7051 -0.2226 0.0123 179.94 -179.9957 -0.068</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">293</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 144654 LenC2= 23793 LenP2D= 72204.</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= 364 RedAO= T EigKep= 4.01D-04 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 20 out of a maximum of 293</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="156">0.00179 0.00320 0.00391 0.00759 0.00922 0.01036 0.01387 0.01595 0.01669 0.01927 0.01974 0.01997 0.02048 0.02089 0.02090 0.02093 0.02096 0.02112 0.02150 0.02155 0.02156 0.02157 0.02158 0.02160 0.02160 0.02164 0.02166 0.02168 0.02169 0.02180 0.02185 0.02197 0.02201 0.02219 0.02229 0.02238 0.02255 0.02275 0.02295 0.02477 0.02583 0.03183 0.04545 0.05365 0.05488 0.05592 0.05622 0.06615 0.06653 0.06897 0.07575 0.08740 0.09781 0.12206 0.15246 0.15646 0.15981 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16011 0.16014 0.16018 0.16039 0.16105 0.16175 0.17913 0.18605 0.19466 0.21663 0.21997 0.22002 0.22011 0.22078 0.22441 0.22580 0.22780 0.23138 0.23476 0.23505 0.23660 0.24036 0.24347 0.24568 0.24939 0.24986 0.25196 0.26064 0.27225 0.29238 0.30504 0.32875 0.33567 0.33993 0.34112 0.34195 0.34286 0.34497 0.35000 0.35038 0.35048 0.35217 0.35235 0.35246 0.35251 0.35256 0.35260 0.35265 0.35267 0.35269 0.35288 0.35299 0.35325 0.35435 0.36245 0.38017 0.38273 0.38655 0.41444 0.41976 0.42243 0.42444 0.42894 0.43211 0.43609 0.43791 0.44975 0.45006 0.45669 0.45794 0.45975 0.46203 0.46401 0.46439 0.46473 0.46683 0.46895 0.47409 0.47734 0.48184 0.48541 0.49579 0.50192 0.50532 0.53662 0.64673 0.91491 1.26737</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.51016289D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00085103 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000013 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="283">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 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">0.000069 0.000009 0.003016 0.000851</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">-6.849439e-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 1 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 19 20 20 21 21 22 22 23 24 24 25 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">18 19 18 23 27 6 18 38 26 7 10 33 8 11 9 12 13 15 34 35 36 14 37 16 39 14 40 41 17 42 17 43 44 20 26 45 21 22 23 46 24 47 25 25 48 49 28 29 30 50 31 51 32 52 32 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4254 1.5061 1.2572 1.4105 1.4248 1.4753 1.3692 1.0211 1.1919 1.5396 1.5491 1.1057 1.447 1.399 1.4526 1.4377 1.4339 1.4347 1.1022 1.1046 1.1062 1.4291 1.0955 1.3968 1.0946 1.3941 1.0963 1.0953 1.3954 1.0967 1.4299 1.0955 1.0953 1.5233 1.4731 1.1081 1.4168 1.4151 1.413 1.0948 1.4129 1.0952 1.415 1.4096 1.095 1.094 1.4132 1.411 1.4128 1.0943 1.4125 1.0941 1.4145 1.0951 1.4149 1.0956 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">18 23 6 6 18 4 4 4 7 7 10 6 6 8 7 7 9 8 8 13 6 6 6 34 34 35 7 7 14 8 8 16 9 9 14 11 11 13 9 9 17 12 12 17 15 15 16 1 1 2 1 1 1 20 20 26 19 19 21 20 20 23 20 20 24 3 3 21 22 22 25 23 23 24 3 3 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">19 27 18 38 38 7 10 33 10 33 33 8 11 11 9 12 12 13 15 15 34 35 36 35 36 36 14 37 37 16 39 39 14 40 40 13 41 41 17 42 42 17 43 43 16 44 44 2 4 4 20 26 45 26 45 45 21 22 22 23 46 46 24 47 47 21 25 25 25 48 48 24 49 49 28 29 29 30 50 50 31 51 51 32 52 52 32 53 53 31 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">113.7753 121.8219 121.843 120.0662 118.0907 112.8959 108.4313 106.2157 111.3478 108.4938 109.2861 120.0402 120.578 119.3538 118.9428 123.1346 117.9214 119.6355 119.4738 120.8905 110.5038 110.8084 110.6417 108.5874 107.2717 108.9296 121.5756 119.401 119.0173 121.3028 120.0291 118.6648 120.341 118.9899 120.6685 120.1507 119.485 120.3643 121.0281 118.5786 120.3933 120.501 119.9115 119.587 119.7722 120.4227 119.8049 124.1149 108.9572 126.9277 110.2111 105.5082 106.8342 114.0875 110.1371 109.7316 117.7891 121.5577 120.6242 119.1112 119.9253 120.9626 119.4151 120.1857 120.3973 123.9259 115.1918 120.765 120.6313 119.9253 119.4435 119.4469 118.832 121.7188 122.6137 115.8496 121.3278 118.8827 121.0041 120.1129 119.1566 119.1182 121.7251 120.575 119.0277 120.3969 120.3532 119.472 120.1743 119.698 120.0764 120.2256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">47</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.558</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-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">19 19 18 18 18 27 27 23 23 18 18 18 38 38 38 6 6 38 38 4 4 10 10 33 33 4 4 4 7 7 7 33 33 33 6 6 11 11 6 6 8 8 7 7 12 12 7 7 9 9 8 8 15 15 8 8 13 13 7 7 37 37 8 8 39 39 9 9 40 40 9 9 42 42 12 12 43 43 1 1 26 26 45 45 19 19 22 22 19 19 21 21 20 20 46 46 20 20 47 47 3 3 21 21 22 22 48 48 3 3 29 29 3 3 28 28 27 27 50 50 27 27 51 51 28 28 52 52 29 29 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">18 18 19 19 19 23 23 27 27 6 6 6 6 6 6 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">2 4 20 26 45 21 25 28 29 7 10 33 7 10 33 1 2 1 2 8 11 8 11 8 11 34 35 36 34 35 36 34 35 36 9 12 9 12 14 37 14 37 13 15 13 15 16 39 16 39 14 40 14 40 17 42 17 42 13 41 13 41 17 43 17 43 11 41 11 41 16 44 16 44 15 44 15 44 21 22 21 22 21 22 23 46 23 46 24 47 24 47 3 25 3 25 25 48 25 48 24 49 24 49 23 49 23 49 30 50 30 50 31 51 31 51 32 52 32 52 32 53 32 53 31 54 31 54 30 54 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">3.6444 -176.5256 95.4696 -140.9231 -24.1785 23.2848 -160.6363 44.9692 -140.2232 -81.2189 154.9135 37.5594 98.6824 -25.1852 -142.5394 178.462 -1.7141 -1.4411 178.3828 158.5022 -23.4365 -79.2518 98.8095 41.0567 -140.882 -179.7364 -59.3271 61.6042 55.4744 175.8837 -63.185 -64.3658 56.0434 176.9747 177.9006 -2.5051 -0.1844 179.4099 -177.8368 3.0715 0.2377 -178.8541 -0.0312 179.8025 -179.6467 0.187 -179.6759 -0.3409 -0.0777 179.2572 0.2014 179.9179 -179.6299 0.0866 -0.0611 179.936 179.7705 -0.2324 -0.0682 -179.9812 179.0269 -0.8861 -0.1599 179.6061 -179.5037 0.2623 -0.1549 179.7573 -179.8665 0.0457 -0.1772 179.9912 179.8257 -0.0059 0.2897 -179.8777 -179.4771 0.3555 -90.417 87.6377 151.1141 -30.8313 27.2086 -154.7367 177.2944 -2.3563 -0.7792 179.57 -177.8513 2.6421 0.1487 -179.3579 176.7127 0.8423 -3.6403 -179.5107 0.4344 -179.5497 179.94 -0.0441 -176.4865 2.9658 -0.2727 179.1796 -0.3738 -179.8097 179.6104 0.1745 175.4876 -4.3161 0.9588 -178.8448 -175.4441 4.4159 -0.5641 179.2959 -0.6213 179.6058 179.1841 -0.5888 -0.1752 -179.9072 179.9686 0.2366 -0.0963 179.9142 179.6734 -0.316 0.5007 -179.5099 -179.7692</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="1.9971"
                                 y3="-2.4371"
                                 z3="-1.3011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.6799"
                                 y3="-0.6570"
                                 z3="-1.9102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.1912" y3="2.6269" z3="1.3660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.2273"
                                 y3="-2.6656"
                                 z3="-1.1888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.2718"
                                 y3="-3.0245"
                                 z3="-0.5990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.6293"
                                 y3="-2.3081"
                                 z3="-1.2950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.1432"
                                 y3="-1.6854"
                                 z3="-0.0335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1170"
                                 y3="-0.6734"
                                 z3="-0.0458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.5611"
                                 y3="-0.1258"
                                 z3="1.1813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4476"
                                 y3="-3.5265"
                                 z3="-1.7394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6148"
                                 y3="-2.1505"
                                 z3="1.1711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6599"
                                 y3="-0.1931"
                                 z3="-1.2487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0186"
                                 y3="-0.6062"
                                 z3="2.3844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0518"
                                 y3="-1.6121"
                                 z3="2.3778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.5349"
                                 y3="0.8861"
                                 z3="1.1693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6264"
                                 y3="0.8129"
                                 z3="-1.2419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.0632"
                                 y3="1.3516"
                                 z3="-0.0352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.8010"
                                 y3="-1.8087"
                                 z3="-1.5057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0919"
                                 y3="-1.5910"
                                 z3="-0.9316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.7258"
                                 y3="-0.8208"
                                 z3="0.3158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.6282"
                                 y3="0.5596"
                                 z3="0.2561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.4953"
                                 y3="-1.5106"
                                 z3="1.4946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.2906"
                                 y3="1.2702"
                                 z3="1.4079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.1577"
                                 y3="-0.8001"
                                 z3="2.6463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.0552"
                                 y3="0.5904"
                                 z3="2.6029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.3096"
                                 y3="-2.3920"
                                 z3="-0.7438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.5096"
                                 y3="3.1899"
                                 z3="0.3001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.2996"
                                 y3="2.6449"
                                 z3="-0.0894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.0570"
                                 y3="4.2822"
                                 z3="-0.3481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.3865"
                                 y3="3.2114"
                                 z3="-1.1638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.3710"
                                 y3="4.8489"
                                 z3="-1.4223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.1492"
                                 y3="4.3133"
                                 z3="-1.8302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.6502"
                                 y3="-1.5808"
                                 z3="-2.1114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.5001"
                                 y3="-3.2656"
                                 z3="-1.8920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.0577"
                                 y3="-3.9334"
                                 z3="-2.6788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.4066"
                                 y3="-4.3268"
                                 z3="-0.9914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.8759"
                                 y3="-2.9458"
                                 z3="1.2115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.0155"
                                 y3="-3.5857"
                                 z3="-0.8327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.3804"
                                 y3="-0.5811"
                                 z3="-2.2225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.3458"
                                 y3="-0.2002"
                                 z3="3.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.6430"
                                 y3="-1.9770"
                                 z3="3.3156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.8912"
                                 y3="1.3215"
                                 z3="2.1006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.0417"
                                 y3="1.1733"
                                 z3="-2.1787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.8164"
                                 y3="2.1341"
                                 z3="-0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.2794"
                                 y3="-0.9056"
                                 z3="-1.7691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.8388"
                                 y3="1.0766"
                                 z3="-0.6763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.5628"
                                 y3="-2.5937"
                                 z3="1.5425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.9711"
                                 y3="-1.3296"
                                 z3="3.5761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.7902"
                                 y3="1.1384"
                                 z3="3.5029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.1501"
                                 y3="1.8015"
                                 z3="0.4268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.0082"
                                 y3="4.6997"
                                 z3="-0.0321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.3401"
                                 y3="2.7970"
                                 z3="-1.4780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.7881"
                                 y3="5.7070"
                                 z3="-1.9412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.3855"
                                 y3="4.7551"
                                 z3="-2.6660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.3004999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26,29H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,32,30,31,17,16,24,14,15,13,22,28,29,25,12,11,21,26,6,9,20,27,23,7,8,19,18,5,4,2,3,1/E:(3,4)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.3,21.3,22.3,23.3,24.3,25.3,27.3,28.1,30.1/rA:54OO1ONN1CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s7;s8;s9;s11s13;s9;s12;s15s16;s1s2s4;s1;s19;s20;s20;s3s21;s22;s23s24;s5s19;s3;s27;s27;s28;s29;s30s31;s6;s10;s10;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s21;s22;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1612736 0.1250993 0.0927940</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-10.05429 -10.01187 -9.97176 -9.96166 -9.95506 -9.95367 -9.92924 -9.91829 -9.91742 -9.91681 -9.91575 -9.91275 -9.91158 -9.91128 -9.90988 -9.90940 -9.90928 -9.90892 -9.90870 -9.90784 -9.90755 -9.90408 -9.90269 -9.90149 -9.90131 -9.89912 -9.89783 -1.04929 -1.01296 -0.95978 -0.87628 -0.86116 -0.81706 -0.80821 -0.78650 -0.76534 -0.74989 -0.73040 -0.70465 -0.69769 -0.68954 -0.68357 -0.68139 -0.66447 -0.65689 -0.60400 -0.59076 -0.58438 -0.57354 -0.56868 -0.55957 -0.55623 -0.54464 -0.53745 -0.51764 -0.50894 -0.48492 -0.47902 -0.47123 -0.46676 -0.46110 -0.45068 -0.44163 -0.43568 -0.42883 -0.42550 -0.42147 -0.40417 -0.40224 -0.39688 -0.39524 -0.39460 -0.39126 -0.38160 -0.38071 -0.37475 -0.36594 -0.36304 -0.36128 -0.35376 -0.35312 -0.34371 -0.33798 -0.33701 -0.33210 -0.32971 -0.32350 -0.31839 -0.31659 -0.31335 -0.30763 -0.30372 -0.30111 -0.29963 -0.29753 -0.28687 -0.26675 -0.26269 -0.24983 -0.23939 -0.23612 -0.23083 -0.22938 -0.22691 -0.19856 -0.19751</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.08030 -0.06232 -0.04744 -0.04255 -0.03393 -0.02897 -0.02255 -0.01392 -0.00939 -0.00381 0.04141 0.05385 0.07407 0.07569 0.07916 0.09175 0.09279 0.09814 0.10304 0.10475 0.10900 0.11431 0.11584 0.12092 0.12541 0.12773 0.12936 0.13452 0.13697 0.13862 0.13972 0.14142 0.14733 0.15215 0.15395 0.15688 0.16238 0.16739 0.17070 0.17514 0.17872 0.19350 0.19549 0.20075 0.20747 0.21074 0.21595 0.21747 0.22174 0.22416 0.22616 0.23006 0.23371 0.24108 0.24503 0.24731 0.24912 0.25418 0.26141 0.26501 0.26798 0.27296 0.28253 0.28511 0.28858 0.29402 0.29598 0.30074 0.30263 0.30936 0.31076 0.31494 0.32067 0.32587 0.33143 0.33572 0.34005 0.34373 0.35095 0.35162 0.35470 0.35648 0.35948 0.36549 0.36698 0.36816 0.37178 0.37690 0.38114 0.38253 0.38909 0.39134 0.39341 0.39525 0.39568 0.39750 0.40047 0.40349 0.40568 0.40860 0.41241 0.41508 0.41790 0.42295 0.43101 0.43514 0.43781 0.44432 0.44908 0.45437 0.45793 0.46562 0.47352 0.47680 0.48511 0.48816 0.49290 0.50220 0.50883 0.51801 0.52269 0.52739 0.53204 0.53942 0.54826 0.55555 0.56113 0.56881 0.57736 0.57911 0.59260 0.59687 0.60233 0.61778 0.61956 0.62833 0.63283 0.63686 0.64598 0.64909 0.65101 0.65746 0.66016 0.66701 0.67311 0.67908 0.68324 0.69523 0.70721 0.71078 0.72336 0.73074 0.73870 0.75587 0.76423 0.77593 0.77966 0.79134 0.80518 0.81959 0.82705 0.84241 0.85490 0.86467 0.88729 0.89693 0.90411 0.91299 0.91985 0.93085 0.93390 0.93633 0.94212 0.94809 0.95578 0.96653 0.97188 0.97657 0.99337 1.00018 1.00113 1.00446 1.00879 1.03054 1.03909 1.04935 1.06347 1.06997 1.08591 1.09182 1.09709 1.11267 1.11579 1.13741 1.13990 1.15387 1.16757 1.17313 1.19270 1.20861 1.21484 1.23971 1.25015 1.26134 1.28205 1.28885 1.30375 1.31114 1.31839 1.33550 1.35118 1.38587 1.43451 1.46595 1.46990 1.50177 1.51571 1.53431 1.72520 1.79000 1.81835 22.27267 22.29087 22.32191 22.40423 22.47633 22.50024 22.53160 22.55489 22.56437 22.57002 22.57579 22.58328 22.60118 22.61937 22.62537 22.65180 22.65775 22.66513 22.67244 22.68328 22.70737 22.71128 22.75796 22.78207 22.79758 22.80462 22.83591 31.48275 31.49635 41.53754 41.55325 41.58823</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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">-5.3109 -0.1489 0.4390</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3311</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-201.2280 -179.1668 -172.1945</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.8646 3.0747 -7.7198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.0316 5.0297 12.0019 12.8646 3.0747 -7.7198</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-160.1088 19.9509 43.0626 -47.2577 147.1230 -17.3102 -20.2753 -1.1857 -28.6805 -30.3767</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9513.9458 -5987.7591 -2306.1570 342.9789 -1.7719 313.2764 -200.6907 -14.3806 -28.0476 -2711.5857 -1745.6830 -1369.4767 -41.7379 35.9042 -48.3176</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.814447"
                                 y3="-2.661154"
                                 z3="-0.731671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.619957"
                                 y3="-0.956544"
                                 z3="-1.867407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.718363"
                                 y3="2.40542"
                                 z3="1.608591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.451804"
                                 y3="-2.797046"
                                 z3="-0.873491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.934302"
                                 y3="-3.653921"
                                 z3="-1.642787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.829493"
                                 y3="-2.391504"
                                 z3="-1.211014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.407936"
                                 y3="-1.358483"
                                 z3="-0.226845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.512558"
                                 y3="-0.514642"
                                 z3="-0.628656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.069796"
                                 y3="0.419624"
                                 z3="0.333918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.711973"
                                 y3="-3.66293"
                                 z3="-1.27731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.901617"
                                 y3="-1.252699"
                                 z3="1.073064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.087453"
                                 y3="-0.546964"
                                 z3="-1.945978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.519388"
                                 y3="0.487928"
                                 z3="1.656228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.452621"
                                 y3="-0.333249"
                                 z3="2.018241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.162444"
                                 y3="1.264773"
                                 z3="-0.053671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.149806"
                                 y3="0.290142"
                                 z3="-2.294926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.69718"
                                 y3="1.204044"
                                 z3="-1.341153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.63126"
                                 y3="-2.034733"
                                 z3="-1.220853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.069792"
                                 y3="-1.867884"
                                 z3="-0.982977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.414955"
                                 y3="-1.02755"
                                 z3="0.239799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.884341"
                                 y3="0.284215"
                                 z3="0.310981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.203736"
                                 y3="-1.544316"
                                 z3="1.294903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.138975"
                                 y3="1.067385"
                                 z3="1.459174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.458371"
                                 y3="-0.740741"
                                 z3="2.428783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.927348"
                                 y3="0.561864"
                                 z3="2.519838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.098028"
                                 y3="-2.860411"
                                 z3="-1.340095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.619076"
                                 y3="2.934034"
                                 z3="0.872307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.399502"
                                 y3="2.23684"
                                 z3="0.718739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.775474"
                                 y3="4.252648"
                                 z3="0.394975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.672125"
                                 y3="2.8745"
                                 z3="0.054734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.692638"
                                 y3="4.880589"
                                 z3="-0.25938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.53145"
                                 y3="4.19343"
                                 z3="-0.436499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.778388"
                                 y3="-1.929724"
                                 z3="-2.214324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.751121"
                                 y3="-3.398736"
                                 z3="-1.532693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.330215"
                                 y3="-4.366314"
                                 z3="-2.038699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.734533"
                                 y3="-4.173552"
                                 z3="-0.296266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.053097"
                                 y3="-1.877746"
                                 z3="1.372258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.28449"
                                 y3="-3.666941"
                                 z3="-0.365665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.68628"
                                 y3="-1.229209"
                                 z3="-2.702151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.947196"
                                 y3="1.197817"
                                 z3="2.373807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.029313"
                                 y3="-0.278584"
                                 z3="3.02697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.572519"
                                 y3="1.963923"
                                 z3="0.685024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.566299"
                                 y3="0.25107"
                                 z3="-3.307411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.531539"
                                 y3="1.853827"
                                 z3="-1.626419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.8659"
                                 y3="-1.21125"
                                 z3="-1.851909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.281427"
                                 y3="0.675046"
                                 z3="-0.515029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.619059"
                                 y3="-2.555502"
                                 z3="1.227719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.073789"
                                 y3="-1.129528"
                                 z3="3.246791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.115702"
                                 y3="1.200401"
                                 z3="3.387975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.278024"
                                 y3="1.221168"
                                 z3="1.107532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.731926"
                                 y3="4.762731"
                                 z3="0.543593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.616155"
                                 y3="2.3340"
                                 z3="-0.07134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.808897"
                                 y3="5.903737"
                                 z3="-0.633398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.366995"
                                 y3="4.679403"
                                 z3="-0.951223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.3004999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26,29H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,32,30,31,17,16,24,14,15,13,22,28,29,25,12,11,21,26,6,9,20,27,23,7,8,19,18,5,4,2,3,1/E:(3,4)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.3,21.3,22.3,23.3,24.3,25.3,27.3,28.1,30.1/rA:54OO1ONN1CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s7;s8;s9;s11s13;s9;s12;s15s16;s1s2s4;s1;s19;s20;s20;s3s21;s22;s23s24;s5s19;s3;s27;s27;s28;s29;s30s31;s6;s10;s10;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s21;s22;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1740180 0.1037706 0.0755197</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 354 354 355 355 355 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 144654 LenC2= 23129 LenP2D= 69401.</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= 364 RedAO= T EigKep= 3.88D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 350 350 350 350 350 MxSgAt= 54 MxSgA2= 54.</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">-1374.88721383700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.87330454783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013909289172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.20102735429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327722806462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.29184358341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090816229120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.39530311546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103459532053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40434205776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009038942302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40604971277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001707655003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40623179793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182085167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40631371172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081913786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40628492156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028790155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40631102501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026103446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40630308646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007938546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40631230617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009219708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40631259125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40631260016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40631260053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40631260064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.40631260069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1375.40631260</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">1.370753295315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.407719528302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.559433063653e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      420514 IEndB=      420514 NGot=   402653184 MDV=   402382171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382171 LenY=   402249234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.08948817e+00 -5.85657626e-02 1.72703336e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.012747354 -0.046917052 0.001562104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004168767 0.042222113 -0.015764921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012565109 0.027445740 0.025086533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012853711 -0.011347122 -0.001218056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058645844 -0.036400448 0.008934920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001997733 0.001791157 -0.020232484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019383593 -0.017733001 0.009041981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352523 -0.004808182 -0.010188195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003323587 0.004381106 0.010092784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000658116 -0.003985340 -0.001084472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752011 -0.005538116 -0.009780134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016181206 0.013244845 -0.018962359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010051269 -0.008780554 0.019482114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010224418 0.011134864 0.020033856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016088764 0.016607979 -0.003083059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008238097 -0.009850216 -0.019459927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007816459 0.009987412 0.023257970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030600262 -0.021650147 0.007615776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016433732 0.019799753 -0.001879002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012782491 -0.002483662 -0.014313983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006336067 0.004237079 -0.008096622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003921833 -0.015394565 0.015060505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517147 -0.019874651 -0.000449577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228104 -0.004166988 0.005470564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398305 0.006131584 0.015346704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059812560 0.027481493 -0.010402616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001057145 -0.002056721 -0.001137966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022628821 -0.009014605 -0.003720421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014800788 0.014746617 -0.000998411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008498294 -0.003209329 -0.002014145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002303612 0.008567604 -0.004206377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006873601 0.006423721 -0.011963357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003275101 0.007083240 -0.004261272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004996200 0.002002165 0.000621374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002276807 -0.001129805 -0.005838716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813242 -0.004202524 0.005778151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005223134 -0.002618309 -0.003946872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003579501 -0.003496930 0.000692323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005394359 -0.004822013 -0.003223858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003340787 0.003906211 0.003549581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002186492 -0.001777867 0.005795564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102616 0.000584117 0.006141525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002043786 0.001788419 -0.005703966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004441247 0.004692169 0.000556777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002081384 0.007866239 -0.002847151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001680008 0.003534740 -0.004156467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001944630 -0.006357180 -0.002171766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904672 -0.002286162 0.005538058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001415048 0.005537843 0.002858743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001312311 -0.005309500 0.003666849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005461132 -0.000161652 0.003765248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005266790 -0.003297389 -0.001030961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002961880 0.004971856 -0.002629390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002998945 0.002499963 -0.005183499</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059812560</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012954996</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">-1375.44700446914</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44701615083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011681687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44701543893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000711900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44701629837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000859439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44701631628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44701632266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44701632304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44701632323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44701632319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1375.44701632</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">1.368521258018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.189390601444e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.451626423441e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      420514 IEndB=      420514 NGot=   402653184 MDV=   402382171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382171 LenY=   402249234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="364">-18.816523 -18.806056 -18.762420 -14.046017 -14.027612 -10.058471 -10.010264 -9.978757 -9.968983 -9.967481 -9.958547 -9.937493 -9.929345 -9.927997 -9.927373 -9.920397 -9.918039 -9.917776 -9.917051 -9.917047 -9.916953 -9.916634 -9.916529 -9.915910 -9.915178 -9.915033 -9.911085 -9.910362 -9.909059 -9.908622 -9.908528 -9.905673 -1.020183 -0.986558 -0.941930 -0.875661 -0.847327 -0.806023 -0.797723 -0.777530 -0.758588 -0.742116 -0.726213 -0.698044 -0.694494 -0.681844 -0.680365 -0.675840 -0.659565 -0.657171 -0.600812 -0.583746 -0.577027 -0.569057 -0.564396 -0.558939 -0.551061 -0.539561 -0.536029 -0.508992 -0.501743 -0.476992 -0.475276 -0.467269 -0.463489 -0.457300 -0.440211 -0.438406 -0.435381 -0.426485 -0.418878 -0.413199 -0.404805 -0.400699 -0.397860 -0.395161 -0.393440 -0.388563 -0.380121 -0.379257 -0.370279 -0.364590 -0.361984 -0.361450 -0.353389 -0.352028 -0.341983 -0.340967 -0.337764 -0.332786 -0.330126 -0.323326 -0.316503 -0.313498 -0.310364 -0.306500 -0.303653 -0.299899 -0.299504 -0.297428 -0.290860 -0.266403 -0.261647 -0.248044 -0.240778 -0.236967 -0.233059 -0.231397 -0.228309 -0.204181 -0.197813 -0.082015 -0.071365 -0.053480 -0.049357 -0.040185 -0.031501 -0.028849 -0.024780 -0.019816 -0.015283 0.034191 0.052479 0.061003 0.070658 0.074286 0.077592 0.083328 0.088791 0.095027 0.096437 0.100403 0.107139 0.109961 0.114947 0.117607 0.122438 0.124822 0.126696 0.130590 0.131019 0.134264 0.135836 0.139656 0.145994 0.147139 0.150232 0.153418 0.154166 0.160480 0.166847 0.171004 0.179727 0.192078 0.193907 0.199027 0.204518 0.205651 0.211023 0.214412 0.218459 0.219495 0.226939 0.231540 0.233739 0.237994 0.240540 0.247690 0.251419 0.256183 0.262419 0.265123 0.270608 0.274946 0.280273 0.281642 0.284166 0.291545 0.292962 0.295529 0.304025 0.312731 0.313768 0.319982 0.322508 0.324258 0.327196 0.330834 0.337197 0.342212 0.345395 0.350186 0.354280 0.355960 0.358674 0.360775 0.362553 0.363117 0.367337 0.372212 0.374594 0.377359 0.380035 0.383052 0.386537 0.390127 0.391650 0.395857 0.397911 0.399319 0.405432 0.409141 0.413005 0.417059 0.420068 0.423262 0.425672 0.427252 0.429715 0.434632 0.441403 0.444489 0.452806 0.459626 0.465669 0.469615 0.475304 0.482694 0.486288 0.491870 0.495914 0.507844 0.516663 0.518757 0.525065 0.532298 0.537909 0.547311 0.556159 0.564472 0.568338 0.574648 0.584476 0.591761 0.597800 0.602205 0.609101 0.611185 0.616969 0.621833 0.625219 0.631771 0.635040 0.636549 0.641556 0.651630 0.661639 0.674175 0.687137 0.689788 0.709032 0.719721 0.723720 0.737199 0.740293 0.752219 0.766149 0.773173 0.781695 0.797604 0.798598 0.802525 0.818013 0.827049 0.852116 0.865078 0.871908 0.890030 0.902730 0.913786 0.914535 0.919726 0.922822 0.935630 0.945211 0.952389 0.955839 0.966154 0.974069 0.976516 0.983211 0.988473 1.006405 1.010508 1.024003 1.027902 1.032931 1.054012 1.063078 1.079720 1.088409 1.097025 1.101726 1.114929 1.126639 1.130624 1.136413 1.160852 1.173286 1.179882 1.200753 1.224320 1.244017 1.247448 1.254721 1.262784 1.278567 1.290786 1.315315 1.332242 1.340142 1.377962 1.395275 1.409734 1.453387 1.469218 1.473907 1.488770 1.535875 1.709162 1.746227 1.808830 22.269091 22.286481 22.310141 22.377125 22.468171 22.494479 22.520191 22.538990 22.555023 22.562771 22.563703 22.568988 22.597985 22.617904 22.623378 22.633260 22.643330 22.650740 22.661912 22.670874 22.696493 22.701692 22.735563 22.759902 22.771467 22.779588 22.792737 31.476277 31.489717 41.512103 41.539787 41.574135</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="364">29.115966 29.115388 29.117322 22.044978 22.047833 15.958495 15.958148 15.956609 15.956857 15.958982 15.947824 15.954718 15.953426 15.953658 15.953458 15.955654 15.952855 15.955101 15.954435 15.954350 15.954896 15.955163 15.954865 15.954345 15.954211 15.954282 15.956183 15.955967 15.954110 15.954625 15.955804 15.956083 2.396691 2.551571 2.733475 1.996638 2.238807 1.491313 1.560962 1.552431 1.531003 1.587473 1.651382 1.686039 1.614999 1.640909 1.623977 1.687389 1.625304 1.729886 1.528757 1.655381 1.621663 1.460355 1.509457 1.585058 1.512003 1.483709 1.434733 1.620393 1.490045 1.137829 1.314703 1.431942 1.300337 1.287203 1.390892 1.463200 1.392167 1.337477 1.403866 1.519957 1.686249 1.426982 1.511681 1.390172 1.340174 1.296147 1.241921 1.359725 1.304742 1.316756 1.189277 1.382254 1.443660 1.150900 1.625034 1.419488 1.537447 1.317724 1.410277 1.416823 1.547385 1.757644 1.580767 1.516828 1.585749 1.100955 1.427841 1.730517 1.502093 2.167387 1.282034 2.206410 1.627473 1.778959 1.194528 1.348985 1.204389 1.233707 1.691579 1.389013 1.732304 1.424974 1.481990 1.416106 1.842061 1.728314 1.940441 1.482182 2.120954 1.533325 1.451643 2.098530 1.347226 1.888343 1.567301 2.184839 1.479114 1.323849 1.426591 1.425978 1.395663 1.356090 1.266462 1.351588 1.345723 1.425737 1.194208 1.330806 1.249599 1.313587 1.259817 1.497460 1.375493 1.361126 1.395185 1.673972 1.516614 1.431344 1.469276 1.805725 1.471918 2.034805 1.792923 1.306148 1.362756 1.333046 1.197003 1.636227 1.130513 1.211134 1.178487 1.265279 1.327206 1.245904 1.296487 1.381888 1.410734 1.315520 1.522519 1.430509 1.460399 1.505902 1.554181 1.390232 1.754433 1.539629 1.576170 1.545891 1.617841 1.507600 1.890164 1.760021 1.769020 1.521333 1.599514 1.757849 2.000483 1.614270 1.632244 1.660352 1.617726 1.759860 1.754342 2.015767 1.626900 1.816899 1.701267 1.601760 1.753954 1.694705 1.703537 1.967377 1.952689 1.803870 1.944942 1.915952 1.745502 1.898844 1.931535 1.836125 1.821750 2.199114 2.105935 1.874517 1.997417 1.711597 1.883358 1.920574 1.979787 2.009707 1.884541 1.897180 1.709356 1.734879 2.239045 1.864749 1.975440 2.001842 2.292113 1.858211 2.116594 1.896420 2.090755 2.146408 1.953129 2.034087 1.998171 2.009388 2.343694 2.269151 2.251061 2.175364 2.395507 2.471080 2.344061 2.446352 2.304678 2.984883 2.294308 2.759598 2.471391 2.661533 1.911957 2.173342 2.181239 2.019303 2.467440 2.267214 2.803450 2.643150 2.209812 2.500380 2.397957 2.532213 2.579641 2.300679 2.274032 2.404409 2.567982 2.546836 3.089104 2.681030 2.785110 3.094999 2.810102 2.772046 2.610341 2.905874 2.894290 2.884107 2.838200 2.881948 2.911624 2.953588 2.907085 2.903927 3.012252 2.947876 3.039228 2.956996 2.989057 2.933241 2.837408 2.880247 2.907193 2.939833 2.957505 2.721422 3.030247 2.950014 3.018114 2.653911 2.711971 2.663914 2.706781 2.728129 2.711013 2.775384 2.692055 2.754243 2.894842 2.833663 3.034688 3.026407 2.858750 2.973152 3.292478 3.241845 2.910066 3.010480 2.960845 2.924915 3.186588 3.116317 3.102512 3.070581 3.037410 5.171858 5.198329 5.501124 57.409566 57.407901 57.408253 57.394441 57.406894 57.415720 57.406199 57.405394 57.410211 57.400201 57.408310 57.406204 57.405834 57.400448 57.396065 57.391390 57.394473 57.386711 57.399893 57.397516 57.406346 57.400494 57.399384 57.390295 57.383564 57.382398 57.381396 80.060737 80.072816 105.845037 105.843852 105.839997</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.368521258018D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24484.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T06:15:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                        y3="-2.39150449"
                        z3="-1.21101397"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.40793555"
                        y3="-1.35848281"
                        z3="-0.22684451"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.51255845"
                        y3="-0.51464243"
                        z3="-0.62865566"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.06979649"
                        y3="0.41962413"
                        z3="0.33391798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.71197302"
                        y3="-3.66292993"
                        z3="-1.27730953"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.90161669"
                        y3="-1.25269877"
                        z3="1.07306424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.08745331"
                        y3="-0.54696415"
                        z3="-1.94597785"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.51938846"
                        y3="0.48792752"
                        z3="1.65622754"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.45262124"
                        y3="-0.3332494"
                        z3="2.01824059"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.16244366"
                        y3="1.26477325"
                        z3="-0.05367099"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.14980626"
                        y3="0.2901417"
                        z3="-2.2949261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.69718011"
                        y3="1.20404423"
                        z3="-1.3411533"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.63125995"
                        y3="-2.03473259"
                        z3="-1.2208525"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.06979203"
                        y3="-1.86788423"
                        z3="-0.98297712"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.41495502"
                        y3="-1.02754964"
                        z3="0.2397987"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.88434064"
                        y3="0.28421531"
                        z3="0.31098109"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.2037364"
                        y3="-1.54431561"
                        z3="1.29490265"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.13897498"
                        y3="1.06738458"
                        z3="1.45917372"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.45837089"
                        y3="-0.74074129"
                        z3="2.42878296"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.9273476"
                        y3="0.561864"
                        z3="2.51983781"/>
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                        id="a26"
                        x3="4.09802797"
                        y3="-2.86041112"
                        z3="-1.34009491"/>
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                        id="a27"
                        x3="1.61907591"
                        y3="2.93403397"
                        z3="0.87230734"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.39950184"
                        y3="2.23683969"
                        z3="0.71873885"/>
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                        id="a29"
                        x3="1.77547417"
                        y3="4.25264823"
                        z3="0.39497467"/>
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                        id="a30"
                        x3="-0.67212534"
                        y3="2.87449982"
                        z3="0.05473416"/>
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                        id="a31"
                        x3="0.6926379"
                        y3="4.88058885"
                        z3="-0.25938048"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.53145044"
                        y3="4.19343031"
                        z3="-0.43649937"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77838762"
                        y3="-1.92972404"
                        z3="-2.21432415"/>
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                        id="a34"
                        x3="-3.75112074"
                        y3="-3.39873592"
                        z3="-1.53269267"/>
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                        x3="-2.33021504"
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                        z3="-2.03869887"/>
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                        x3="-2.73453306"
                        y3="-4.17355198"
                        z3="-0.29626585"/>
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                        id="a37"
                        x3="-1.05309702"
                        y3="-1.87774619"
                        z3="1.3722583"/>
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                        id="a38"
                        x3="-0.28449005"
                        y3="-3.66694065"
                        z3="-0.36566535"/>
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                        id="a39"
                        x3="-3.68628016"
                        y3="-1.22920938"
                        z3="-2.70215147"/>
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                        id="a40"
                        x3="-3.94719577"
                        y3="1.19781732"
                        z3="2.37380711"/>
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                        id="a41"
                        x3="-2.02931334"
                        y3="-0.2785844"
                        z3="3.02696998"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.5725193"
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                        z3="0.68502374"/>
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                        id="a43"
                        x3="-5.56629907"
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                        z3="-3.30741111"/>
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                        id="a44"
                        x3="-6.5315392"
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                        z3="-1.62641859"/>
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                        x3="2.86589994"
                        y3="-1.21125012"
                        z3="-1.85190948"/>
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                        id="a46"
                        x3="2.28142681"
                        y3="0.67504559"
                        z3="-0.5150287"/>
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                        id="a47"
                        x3="4.61905875"
                        y3="-2.55550196"
                        z3="1.22771902"/>
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                        id="a48"
                        x3="5.07378897"
                        y3="-1.12952832"
                        z3="3.24679061"/>
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                        id="a49"
                        x3="4.11570177"
                        y3="1.20040053"
                        z3="3.38797467"/>
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                        id="a50"
                        x3="0.27802399"
                        y3="1.22116843"
                        z3="1.10753159"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.73192559"
                        y3="4.76273103"
                        z3="0.54359253"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.61615521"
                        y3="2.3339997"
                        z3="-0.07134041"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.80889654"
                        y3="5.90373719"
                        z3="-0.63339781"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.3669951"
                        y3="4.67940257"
                        z3="-0.95122331"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.3004999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26,29H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,32,30,31,17,16,24,14,15,13,22,28,29,25,12,11,21,26,6,9,20,27,23,7,8,19,18,5,4,2,3,1/E:(3,4)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.3,21.3,22.3,23.3,24.3,25.3,27.3,28.1,30.1/rA:54OO1ONN1CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s7;s8;s9;s11s13;s9;s12;s15s16;s1s2s4;s1;s19;s20;s20;s3s21;s22;s23s24;s5s19;s3;s27;s27;s28;s29;s30s31;s6;s10;s10;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s21;s22;s24;s25;s28;s29;s30;s31;s32;/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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157214</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H22N2O3)]</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="1.81445"
                        y3="-2.66115"
                        z3="-0.73167"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.61996"
                        y3="-0.95654"
                        z3="-1.86741"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.71836"
                        y3="2.40542"
                        z3="1.60859"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.4518"
                        y3="-2.79705"
                        z3="-0.87349"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.9343"
                        y3="-3.65392"
                        z3="-1.64279"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.82949"
                        y3="-2.3915"
                        z3="-1.21101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.40794"
                        y3="-1.35848"
                        z3="-0.22685"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.51256"
                        y3="-0.51464"
                        z3="-0.62866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.0698"
                        y3="0.41962"
                        z3="0.33392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.71197"
                        y3="-3.66293"
                        z3="-1.27731"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.90162"
                        y3="-1.2527"
                        z3="1.07306"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.08745"
                        y3="-0.54696"
                        z3="-1.94598"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.51939"
                        y3="0.48793"
                        z3="1.65623"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.45262"
                        y3="-0.33325"
                        z3="2.01824"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.16244"
                        y3="1.26477"
                        z3="-0.05367"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.14981"
                        y3="0.29014"
                        z3="-2.29493"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.69718"
                        y3="1.20404"
                        z3="-1.34115"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.63126"
                        y3="-2.03473"
                        z3="-1.22085"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.06979"
                        y3="-1.86788"
                        z3="-0.98298"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.41495"
                        y3="-1.02755"
                        z3="0.2398"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.88434"
                        y3="0.28422"
                        z3="0.31098"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.20374"
                        y3="-1.54432"
                        z3="1.2949"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.13897"
                        y3="1.06739"
                        z3="1.45917"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.45837"
                        y3="-0.74074"
                        z3="2.42878"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.92735"
                        y3="0.56186"
                        z3="2.51984"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.09803"
                        y3="-2.86041"
                        z3="-1.3401"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.61908"
                        y3="2.93403"
                        z3="0.87231"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.3995"
                        y3="2.23684"
                        z3="0.71874"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.77547"
                        y3="4.25265"
                        z3="0.39498"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.67213"
                        y3="2.8745"
                        z3="0.05473"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.69264"
                        y3="4.88059"
                        z3="-0.25938"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.53145"
                        y3="4.19343"
                        z3="-0.4365"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77839"
                        y3="-1.92972"
                        z3="-2.21432"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.75112"
                        y3="-3.39874"
                        z3="-1.53269"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.33021"
                        y3="-4.36631"
                        z3="-2.0387"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.73453"
                        y3="-4.17355"
                        z3="-0.29627"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.0531"
                        y3="-1.87775"
                        z3="1.37226"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.28449"
                        y3="-3.66694"
                        z3="-0.36567"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.68628"
                        y3="-1.22921"
                        z3="-2.70215"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.9472"
                        y3="1.19782"
                        z3="2.37381"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.02931"
                        y3="-0.27858"
                        z3="3.02697"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.57252"
                        y3="1.96392"
                        z3="0.68502"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.5663"
                        y3="0.25107"
                        z3="-3.30741"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.53154"
                        y3="1.85383"
                        z3="-1.62642"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.8659"
                        y3="-1.21125"
                        z3="-1.85191"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.28143"
                        y3="0.67505"
                        z3="-0.51503"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.61906"
                        y3="-2.5555"
                        z3="1.22772"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.07379"
                        y3="-1.12953"
                        z3="3.24679"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.1157"
                        y3="1.2004"
                        z3="3.38797"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.27802"
                        y3="1.22117"
                        z3="1.10753"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.73193"
                        y3="4.76273"
                        z3="0.54359"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.61616"
                        y3="2.3340"
                        z3="-0.07134"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.8089"
                        y3="5.90374"
                        z3="-0.6334"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.3670"
                        y3="4.6794"
                        z3="-0.95122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
               </bondArray>
               <formula concise="C 27 H 22 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.3004999999997</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/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26,29H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,32,30,31,17,16,24,14,15,13,22,28,29,25,12,11,21,26,6,9,20,27,23,7,8,19,18,5,4,2,3,1/E:(3,4)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.3,21.3,22.3,23.3,24.3,25.3,27.3,28.1,30.1/rA:54OO1ONN1CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s7;s8;s9;s11s13;s9;s12;s15s16;s1s2s4;s1;s19;s20;s20;s3s21;s22;s23s24;s5s19;s3;s27;s27;s28;s29;s30s31;s6;s10;s10;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s21;s22;s24;s25;s28;s29;s30;s31;s32;/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-32430.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=000157214-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000157214</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000263 0.000059 0.067307 0.023435</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">-3.481850e-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">2993.7958960390</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">856</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C27H22N2O3</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="1.940237"
                                 y3="-2.59231"
                                 z3="-0.256032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.432918"
                                 y3="-1.330959"
                                 z3="-1.582448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.712989"
                                 y3="2.962956"
                                 z3="0.455258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.29849"
                                 y3="-2.870678"
                                 z3="0.035666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.96389"
                                 y3="-3.649106"
                                 z3="-1.391778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.743274"
                                 y3="-2.641705"
                                 z3="-0.155599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.259006"
                                 y3="-1.404267"
                                 z3="0.601426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.485814"
                                 y3="-0.759725"
                                 z3="0.185233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.974751"
                                 y3="0.377985"
                                 z3="0.944491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.502981"
                                 y3="-3.921969"
                                 z3="0.272723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.57279"
                                 y3="-0.916302"
                                 z3="1.718704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.249011"
                                 y3="-1.185361"
                                 z3="-0.956367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.238246"
                                 y3="0.838353"
                                 z3="2.085429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.056859"
                                 y3="0.202647"
                                 z3="2.464348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.187734"
                                 y3="1.028319"
                                 z3="0.539374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.425552"
                                 y3="-0.530523"
                                 z3="-1.327908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.904223"
                                 y3="0.585673"
                                 z3="-0.573257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.64312"
                                 y3="-2.184425"
                                 z3="-0.683525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.063093"
                                 y3="-1.841347"
                                 z3="-0.922044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.510433"
                                 y3="-0.678019"
                                 z3="-0.046238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.876741"
                                 y3="0.574646"
                                 z3="-0.237572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.49541"
                                 y3="-0.841897"
                                 z3="0.956474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.228989"
                                 y3="1.658024"
                                 z3="0.598344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.843575"
                                 y3="0.257064"
                                 z3="1.773372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.213361"
                                 y3="1.506462"
                                 z3="1.603397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.113075"
                                 y3="-2.843662"
                                 z3="-1.172669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.469932"
                                 y3="3.212181"
                                 z3="-0.194876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.311662"
                                 y3="2.442255"
                                 z3="0.05542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.428057"
                                 y3="4.351447"
                                 z3="-1.026361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.903354"
                                 y3="2.817542"
                                 z3="-0.560041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.204388"
                                 y3="4.719565"
                                 z3="-1.628148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.962846"
                                 y3="3.952485"
                                 z3="-1.402086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.888849"
                                 y3="-2.475925"
                                 z3="-1.239023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.588966"
                                 y3="-3.789477"
                                 z3="0.138828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.177624"
                                 y3="-4.790554"
                                 z3="-0.327197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.328151"
                                 y3="-4.139436"
                                 z3="1.343159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.634014"
                                 y3="-1.391838"
                                 z3="2.023256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.024651"
                                 y3="-3.555542"
                                 z3="0.720605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.90573"
                                 y3="-2.031287"
                                 z3="-1.560323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.61619"
                                 y3="1.698765"
                                 z3="2.649993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.49188"
                                 y3="0.556459"
                                 z3="3.333444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.544012"
                                 y3="1.885163"
                                 z3="1.123777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.985853"
                                 y3="-0.870099"
                                 z3="-2.2059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.829254"
                                 y3="1.089495"
                                 z3="-0.87364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.668891"
                                 y3="-1.463424"
                                 z3="-1.886182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.121278"
                                 y3="0.690471"
                                 z3="-1.021413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.988217"
                                 y3="-1.810655"
                                 z3="1.091207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.609932"
                                 y3="0.141569"
                                 z3="2.546928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.471257"
                                 y3="2.36989"
                                 z3="2.223761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.346137"
                                 y3="1.570565"
                                 z3="0.716082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.344146"
                                 y3="4.927922"
                                 z3="-1.186138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.80095"
                                 y3="2.218769"
                                 z3="-0.372905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.166329"
                                 y3="5.602294"
                                 z3="-2.275898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.908688"
                                 y3="4.235181"
                                 z3="-1.876124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.3004999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26,29H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,32,30,31,17,16,24,14,15,13,22,28,29,25,12,11,21,26,6,9,20,27,23,7,8,19,18,5,4,2,3,1/E:(3,4)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.3,21.3,22.3,23.3,24.3,25.3,27.3,28.1,30.1/rA:54OO1ONN1CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s7;s8;s9;s11s13;s9;s12;s15s16;s1s2s4;s1;s19;s20;s20;s3s21;s22;s23s24;s5s19;s3;s27;s27;s28;s29;s30s31;s6;s10;s10;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s21;s22;s24;s25;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1740180 0.1037706 0.0755197</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 144654 LenC2= 23129 LenP2D= 69401.</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= 364 RedAO= T EigKep= 3.88D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 351 351 351 351 351 MxSgAt= 54 MxSgA2= 54.</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">-1374.96800757883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.88655682577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081450753055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.23816704274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351610216968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.22251707190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015649970843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.39394456955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171427497653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44073654083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046791971285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44529098323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004554442394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44625673469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000965751462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44645639282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199658131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693401914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000477626319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693240982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001609323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693591478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003504958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693626203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693640611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693641555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693641666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693641700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1375.44693641689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000110</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">-1375.44693642</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">1.368521758860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.189391381356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.451626790040e+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=2231240887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      421842 IEndB=      421842 NGot=  2818572288 MDV=   611644782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   611644782 LenY=   611511845</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=  66430 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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 2818571380 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=2230835104.</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= 66430 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.81D-14 1.00D-09 XBig12= 7.21D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.81D-14 1.00D-09 XBig12= 2.04D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.81D-14 1.00D-09 XBig12= 1.35D+00 7.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.81D-14 1.00D-09 XBig12= 9.58D-04 2.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 2.81D-14 1.00D-09 XBig12= 2.22D-07 4.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.81D-14 1.00D-09 XBig12= 3.22D-11 3.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.81D-14 1.00D-09 XBig12= 7.03D-15 9.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 792 with 165 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 309.86 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">373.120 -49.834 317.319 61.798 6.198 239.127</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">671.965 -116.446 603.023 174.778 18.441 509.602</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">PT8711.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T06:35:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.81654 -18.80606 -18.76243 -14.04602 -14.02761 -10.05848 -10.01026 -9.97875 -9.96898 -9.96749 -9.95854 -9.93749 -9.92933 -9.92799 -9.92736 -9.92040 -9.91804 -9.91777 -9.91705 -9.91703 -9.91694 -9.91662 -9.91651 -9.91591 -9.91517 -9.91502 -9.91108 -9.91037 -9.90905 -9.90861 -9.90852 -9.90567 -1.02019 -0.98656 -0.94194 -0.87566 -0.84733 -0.80600 -0.79773 -0.77752 -0.75857 -0.74211 -0.72621 -0.69804 -0.69449 -0.68185 -0.68037 -0.67584 -0.65957 -0.65717 -0.60081 -0.58374 -0.57702 -0.56905 -0.56439 -0.55894 -0.55106 -0.53956 -0.53602 -0.50899 -0.50174 -0.47698 -0.47527 -0.46727 -0.46348 -0.45728 -0.44021 -0.43840 -0.43538 -0.42649 -0.41888 -0.41320 -0.40481 -0.40070 -0.39786 -0.39516 -0.39344 -0.38856 -0.38013 -0.37926 -0.37028 -0.36459 -0.36199 -0.36145 -0.35339 -0.35202 -0.34199 -0.34097 -0.33776 -0.33279 -0.33012 -0.32332 -0.31650 -0.31350 -0.31036 -0.30649 -0.30365 -0.29989 -0.29950 -0.29743 -0.29086 -0.26641 -0.26165 -0.24805 -0.24078 -0.23697 -0.23306 -0.23140 -0.22831 -0.20419 -0.19781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.08201 -0.07136 -0.05348 -0.04936 -0.04019 -0.03150 -0.02885 -0.02478 -0.01981 -0.01528 0.03419 0.05248 0.06101 0.07067 0.07429 0.07758 0.08333 0.08880 0.09504 0.09646 0.10041 0.10713 0.10997 0.11496 0.11761 0.12245 0.12483 0.12669 0.13058 0.13101 0.13428 0.13585 0.13966 0.14600 0.14713 0.15024 0.15341 0.15416 0.16049 0.16685 0.17101 0.17973 0.19208 0.19391 0.19902 0.20452 0.20563 0.21100 0.21441 0.21846 0.21946 0.22694 0.23155 0.23375 0.23799 0.24055 0.24770 0.25141 0.25621 0.26242 0.26513 0.27061 0.27493 0.28029 0.28168 0.28418 0.29159 0.29294 0.29555 0.30405 0.31275 0.31378 0.32002 0.32252 0.32426 0.32720 0.33083 0.33723 0.34223 0.34541 0.35019 0.35427 0.35597 0.35866 0.36079 0.36258 0.36313 0.36735 0.37223 0.37463 0.37737 0.38007 0.38304 0.38656 0.39018 0.39165 0.39593 0.39794 0.39930 0.40546 0.40920 0.41299 0.41705 0.42011 0.42329 0.42571 0.42726 0.42971 0.43464 0.44139 0.44448 0.45280 0.45964 0.46567 0.46960 0.47532 0.48270 0.48631 0.49187 0.49589 0.50787 0.51667 0.51876 0.52509 0.53234 0.53788 0.54730 0.55619 0.56452 0.56834 0.57465 0.58450 0.59179 0.59782 0.60220 0.60910 0.61119 0.61697 0.62185 0.62521 0.63177 0.63504 0.63655 0.64152 0.65164 0.66166 0.67414 0.68712 0.68982 0.70903 0.71972 0.72370 0.73721 0.74029 0.75222 0.76615 0.77319 0.78171 0.79762 0.79861 0.80251 0.81802 0.82705 0.85212 0.86505 0.87191 0.89003 0.90271 0.91378 0.91454 0.91974 0.92283 0.93563 0.94521 0.95243 0.95584 0.96616 0.97408 0.97654 0.98323 0.98847 1.00643 1.01053 1.02401 1.02792 1.03292 1.05401 1.06309 1.07972 1.08840 1.09706 1.10174 1.11494 1.12663 1.13062 1.13641 1.16083 1.17329 1.17988 1.20076 1.22432 1.24401 1.24743 1.25471 1.26277 1.27857 1.29076 1.31531 1.33226 1.34014 1.37795 1.39526 1.40975 1.45336 1.46921 1.47390 1.48877 1.53589 1.70912 1.74622 1.80883 22.26910 22.28649 22.31014 22.37711 22.46819 22.49448 22.52020 22.53899 22.55503 22.56278 22.56370 22.56899 22.59799 22.61791 22.62338 22.63326 22.64334 22.65074 22.66192 22.67088 22.69650 22.70169 22.73558 22.75992 22.77146 22.77959 22.79275 31.47629 31.48971 41.51208 41.53977 41.57413</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C 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="54">-0.300959 -0.275959 -0.311225 -0.401854 0.002482 -0.200735 0.384874 0.180988 0.393915 -0.729073 -0.423125 -0.376445 -0.459013 -0.259324 -0.433299 -0.269555 -0.242428 0.284851 -0.184819 0.527079 -0.546610 -0.406057 0.336524 -0.192400 -0.395755 -0.194789 0.338470 -0.341394 -0.385279 -0.187216 -0.195303 -0.264776 0.249938 0.251985 0.237868 0.219592 0.247580 0.330859 0.235869 0.244837 0.233427 0.242374 0.229859 0.231823 0.291833 0.307496 0.253557 0.233221 0.261869 0.263697 0.256443 0.244761 0.228908 0.230414</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.300959 -0.275959 -0.311225 -0.070996 0.002482 0.049203 0.384874 0.180988 0.393915 -0.019629 -0.175545 -0.140576 -0.214177 -0.025898 -0.190925 -0.039695 -0.010605 0.284851 0.107014 0.527079 -0.239114 -0.152500 0.336524 0.040821 -0.133886 -0.194789 0.338470 -0.077698 -0.128836 0.057544 0.033605 -0.034361</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.97848235e+00 2.67956322e-01 8.76405572e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.73119976e+02 -4.98336756e+01 3.17318556e+02 6.17978759e+01 6.19792963e+00 2.39127176e+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">-17.0563 -4.8141 -3.2126 -0.0005 -0.0003 0.0003 8.3947 11.8602 22.3917</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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               </property>
               <property>
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               </property>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5421</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.3836 15.0702 -7.6225</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
