<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-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="-0.6553"
                        y3="-2.1123"
                        z3="-1.1907"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.3887"
                        y3="-2.7582"
                        z3="0.9025"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.4975"
                        y3="1.8611"
                        z3="-0.1180"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.6936"
                        y3="-0.9082"
                        z3="0.8787"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7569"
                        y3="-0.4593"
                        z3="0.4791"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6982"
                        y3="0.4256"
                        z3="-0.4178"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2204"
                        y3="0.8911"
                        z3="2.0516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1295"
                        y3="-0.2063"
                        z3="1.9787"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6611"
                        y3="2.1437"
                        z3="1.3248"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1497"
                        y3="0.1311"
                        z3="-0.0196"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7113"
                        y3="-0.1945"
                        z3="0.2307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4147"
                        y3="0.3822"
                        z3="1.2748"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3868"
                        y3="2.5634"
                        z3="-0.7562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3457"
                        y3="0.7292"
                        z3="-0.5875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.6660"
                        y3="1.7149"
                        z3="-1.4800"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.9796"
                        y3="-1.9126"
                        z3="0.1185"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1238"
                        y3="-0.3668"
                        z3="-1.0291"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7578"
                        y3="0.5501"
                        z3="-0.4228"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9411"
                        y3="-0.4788"
                        z3="0.4998"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.8373"
                        y3="0.7696"
                        z3="-1.7439"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.9017"
                        y3="1.1676"
                        z3="-0.9730"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.2059"
                        y3="-0.9224"
                        z3="0.9032"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.1740"
                        y3="0.7357"
                        z3="-0.5807"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.8193"
                        y3="-3.4517"
                        z3="-1.6674"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.3215"
                        y3="-0.2943"
                        z3="0.3443"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.5835"
                        y3="0.2304"
                        z3="-1.4899"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4861"
                        y3="1.1191"
                        z3="3.0882"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2588"
                        y3="0.1355"
                        z3="2.5540"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4928"
                        y3="-1.1019"
                        z3="2.4954"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3500"
                        y3="2.9887"
                        z3="1.4408"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7111"
                        y3="2.4240"
                        z3="1.7972"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.3838"
                        y3="0.2370"
                        z3="1.7328"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.1283"
                        y3="3.2180"
                        z3="-0.0407"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.8255"
                        y3="3.2421"
                        z3="-1.4985"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.4074"
                        y3="2.3979"
                        z3="-1.9121"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.2216"
                        y3="1.1877"
                        z3="-2.3327"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.6181"
                        y3="-1.0118"
                        z3="-1.7568"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.8746"
                        y3="-0.9976"
                        z3="-0.5369"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.5205"
                        y3="-1.6476"
                        z3="1.5455"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.5512"
                        y3="0.3692"
                        z3="-2.4709"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.1274"
                        y3="1.4056"
                        z3="-2.2834"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.3912"
                        y3="1.3987"
                        z3="-1.0388"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.8073"
                        y3="1.9728"
                        z3="-1.6961"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.3204"
                        y3="-1.7254"
                        z3="1.6236"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.0551"
                        y3="1.2108"
                        z3="-1.0037"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.1745"
                        y3="-4.1348"
                        z3="-1.1063"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.5252"
                        y3="-3.4760"
                        z3="-2.7200"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.8676"
                        y3="-3.7552"
                        z3="-1.5881"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.3180"
                        y3="-0.6155"
                        z3="0.6363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 24 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</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/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,17,23,25,21,22,15,13,12,8,9,7,10,18,14,19,11,6,16,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:49OO1NNCCCCCC3C3C3CC3CC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s7s10;s3;s11;s13s14;s1s2s5;s10;s14;s4s18;s17;s18;s19;s21;s1;s22s23;s6;s7;s8;s8;s9;s9;s12;s13;s13;s15;s15;s17;s17;s4;s20;s20;s20;s21;s22;s23;s24;s24;s24;s25;/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-12984.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=000072315.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000072315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">16 24 16 6 9 13 11 19 39 6 8 11 16 10 26 8 9 12 27 28 29 30 31 12 17 14 32 15 33 34 15 18 35 36 20 37 38 19 21 22 40 41 42 23 43 25 44 25 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3635 1.4311 1.2235 1.4801 1.4793 1.4609 1.3763 1.3727 1.0106 1.5727 1.5658 1.5124 1.5138 1.5337 1.0957 1.5491 1.5524 1.5129 1.0941 1.0981 1.0959 1.0964 1.0974 1.3449 1.4886 1.3875 1.0817 1.5337 1.0981 1.0973 1.4934 1.4329 1.0968 1.0966 1.5203 1.096 1.0972 1.3941 1.4116 1.3997 1.0948 1.0952 1.0953 1.3997 1.0863 1.3969 1.0848 1.3922 1.0867 1.0942 1.0932 1.0942 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">16 6 6 9 11 11 19 6 6 6 8 8 11 3 3 3 5 5 10 8 8 8 9 9 12 5 5 5 7 7 28 3 3 3 7 7 30 6 6 12 4 4 5 7 7 10 3 3 3 15 15 33 11 11 15 13 13 13 14 14 35 1 1 2 10 10 10 20 20 37 14 14 19 4 4 18 17 17 17 40 40 41 18 18 23 19 19 25 21 21 25 1 1 1 46 46 47 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">24 9 13 13 19 39 39 8 11 16 11 16 16 5 10 26 10 26 26 9 12 27 12 27 27 7 28 29 28 29 29 7 30 31 30 31 31 12 17 17 5 14 14 10 32 32 15 33 34 33 34 34 15 18 18 14 35 36 35 36 36 2 5 5 20 37 38 37 38 38 19 21 21 18 22 22 40 41 42 41 42 42 23 43 43 25 44 44 25 45 45 46 47 48 47 48 48 23 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">115.4457 111.5819 118.7406 114.7291 110.8832 124.5981 124.5185 108.2304 112.882 108.4368 111.1011 110.3802 105.7694 110.427 105.1871 110.901 108.0794 113.2715 108.5963 107.2086 107.0659 111.2983 108.3872 111.2785 111.3987 109.094 111.3066 113.4773 108.2531 108.8618 105.6762 110.0184 108.6579 111.8957 110.24 108.4481 107.5504 113.6108 120.4956 125.8885 121.6505 107.2497 131.0918 113.6682 122.3453 123.9863 117.5231 111.0128 106.7922 108.3792 107.2999 105.0469 125.714 107.4334 126.8505 113.3004 107.7845 110.7786 109.8055 109.3806 105.485 126.4101 109.5323 124.0576 112.0822 110.1921 109.6248 110.1358 108.6328 105.9757 107.3312 134.3569 118.3119 107.1014 129.98 122.9186 110.1742 111.1899 111.3444 107.9358 107.9257 108.1408 119.4972 120.8821 119.6206 117.634 121.4218 120.9443 120.7171 119.537 119.7458 110.2396 108.1015 110.196 108.7446 110.747 108.7448 120.9211 119.4591 119.6198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">24 24 16 16 16 9 9 9 13 13 13 6 6 6 13 13 13 6 6 6 9 9 9 19 19 39 39 11 11 39 39 8 8 8 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 8 8 16 16 6 6 8 8 11 11 3 3 5 5 26 26 9 9 9 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 9 9 27 27 6 6 17 17 6 6 6 12 12 12 4 4 5 5 3 3 3 33 33 33 34 34 34 11 11 11 18 18 18 11 11 15 15 10 10 10 37 37 37 38 38 38 14 14 21 21 14 14 19 19 4 4 18 18 18 18 43 43 19 19 44 44 21 21 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">16 16 24 24 24 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 19 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 16 16 16 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">2 5 46 47 48 5 10 26 5 10 26 7 30 31 7 30 31 15 33 34 15 33 34 5 14 5 14 18 22 18 22 3 10 26 3 10 26 3 10 26 7 28 29 7 28 29 7 28 29 4 14 4 14 4 14 1 2 1 2 1 2 12 17 12 17 12 17 5 28 29 5 28 29 5 28 29 3 30 31 3 30 31 3 30 31 10 32 10 32 10 32 7 32 7 32 20 37 38 20 37 38 15 18 15 18 14 35 36 14 35 36 14 35 36 13 35 36 13 35 36 19 21 19 21 40 41 42 40 41 42 40 41 42 4 22 4 22 23 43 23 43 25 44 25 44 25 45 25 45 23 49 23 49 22 49 22 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">0.0024 179.9761 -61.1021 -179.8434 61.44 -54.1053 62.2695 179.4874 82.7814 -160.8439 -43.626 -9.2022 -129.9756 111.4222 -147.9215 91.3051 -27.2971 -11.7558 -137.2787 108.742 123.8418 -1.6812 -115.6604 -179.3743 -0.2924 0.494 179.5759 0.1351 -179.8702 -179.7333 0.2613 61.287 -53.2734 -173.6425 -62.1093 -176.6696 62.9612 -178.958 66.4816 -53.8875 -3.8066 -123.1983 117.7499 120.6588 1.2671 -117.7848 -122.3334 118.2749 -0.777 -177.3062 3.8572 60.9024 -117.9343 -58.8895 122.2739 61.3588 -118.6668 179.7594 -0.2662 -59.9764 119.998 -59.0918 120.1396 58.8804 -121.8882 -177.8663 1.3651 -56.325 64.9439 179.3585 59.8113 -178.9198 -64.5052 -178.2292 -56.9604 57.4543 66.3254 -173.8574 -56.3539 -48.9333 70.8839 -171.6126 -171.758 -51.9408 65.5626 -60.2753 119.5858 55.0764 -125.0625 177.8283 -2.3107 -0.35 179.7916 -179.5325 0.6091 -89.1231 33.9034 150.1653 90.0076 -146.9659 -30.704 179.8305 0.3261 -1.2065 179.2891 -59.357 178.9359 64.0002 67.4557 -54.2513 -169.187 -179.5891 58.7039 -56.2318 52.4242 172.9927 -71.6982 -128.1667 -7.5982 107.7109 -0.248 179.7425 -179.7451 0.2454 -179.478 60.8979 -59.767 57.4637 -62.1604 177.1747 -58.1937 -177.8178 61.5174 0.0716 -179.9236 -179.9207 0.0841 179.9514 -0.0458 -0.0589 179.9439 179.9537 -0.0168 -0.0524 179.9771 0.0055 -179.9857 -179.9973 0.0115 -0.0045 -179.9805 179.9661 -0.0098 0.027 -179.997 -179.9818 -0.0058</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 19701 NPrTT= 100278 LenC2= 17605 LenP2D= 55763.</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= 298 RedAO= T EigKep= 4.99D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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 12 out of a maximum of 294</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="141">0.00125 0.00326 0.00497 0.00589 0.00701 0.00943 0.01099 0.01147 0.01255 0.01387 0.01538 0.01617 0.01712 0.01829 0.01900 0.01999 0.02035 0.02047 0.02105 0.02110 0.02134 0.02145 0.02165 0.02191 0.02319 0.02754 0.03370 0.03649 0.03843 0.04260 0.04306 0.04407 0.04621 0.04846 0.05122 0.05261 0.05382 0.05520 0.05617 0.05620 0.05647 0.05724 0.05881 0.06291 0.07228 0.07662 0.07779 0.08061 0.08380 0.08607 0.08708 0.09420 0.09554 0.09648 0.09816 0.10048 0.10358 0.10756 0.10860 0.11569 0.12351 0.12942 0.15379 0.15846 0.15992 0.15997 0.16000 0.16000 0.16003 0.16004 0.16010 0.16037 0.16061 0.16109 0.17140 0.18557 0.19177 0.20346 0.21922 0.22002 0.22552 0.22823 0.23784 0.24131 0.24461 0.24738 0.24886 0.25090 0.25698 0.26033 0.26576 0.27137 0.27282 0.28218 0.28647 0.29833 0.30233 0.30866 0.31972 0.32486 0.32688 0.33862 0.33871 0.33925 0.33979 0.34011 0.34049 0.34059 0.34097 0.34142 0.34177 0.34210 0.34226 0.34246 0.34315 0.34334 0.34341 0.34375 0.34405 0.34612 0.35178 0.35210 0.35261 0.35432 0.35822 0.36164 0.38208 0.39103 0.39359 0.41262 0.43388 0.44965 0.45780 0.45854 0.46174 0.46967 0.48316 0.49313 0.50449 0.50848 0.92237</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.24586158D-07.</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">0.00145553 0.00000142 0.00000000</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="310">2.62974 2.80551 2.37594 2.79528 2.79387 2.78646 2.66671 2.63711 1.92879 3.00477 2.98796 2.87704 2.91155 2.89562 2.07730 2.95086 2.94634 2.87763 2.08568 2.08925 2.08451 2.10040 2.10691 2.57244 2.85554 2.64911 2.07044 2.93457 2.09858 2.10407 2.85667 2.74736 2.09176 2.09497 2.93482 2.09410 2.09277 2.72370 2.68383 2.66803 2.08942 2.08848 2.08701 2.66212 2.07161 2.66487 2.07068 2.69632 2.07081 2.08376 2.07654 2.08370 2.07084 2.01924 1.98468 2.11615 2.07045 1.91363 2.15670 2.21061 1.86304 1.92414 1.97692 1.94570 1.91725 1.83851 1.89630 1.89491 1.92243 1.88803 1.91657 1.94458 1.87663 1.89359 1.92074 1.88830 1.91906 1.96316 1.90750 1.91638 1.92168 1.91106 1.92601 1.88108 1.88357 1.95117 1.93089 1.92246 1.90114 1.87439 1.95403 2.11795 2.21033 2.07792 1.90377 2.30143 1.99150 2.13100 2.16037 1.99740 1.88617 1.94222 1.88480 1.88638 1.86136 2.22139 1.86066 2.20110 1.98215 1.87542 1.91014 1.91222 1.93712 1.84042 2.13435 1.96274 2.18392 1.96884 1.90793 1.91141 1.89609 1.90582 1.87118 1.88055 2.32893 2.07370 1.86614 2.28040 2.13664 1.93198 1.94127 1.93441 1.88382 1.89281 1.87755 2.07800 2.10755 2.09763 2.05056 2.12225 2.11038 2.11363 2.08965 2.07991 1.92024 1.82810 1.92312 1.94047 1.90736 1.94355 2.11385 2.08579 2.08355 -0.01777 3.05635 -1.05579 3.14045 1.04841 -1.08261 0.96697 3.10057 1.56113 -2.67247 -0.53888 0.01032 -2.10639 2.08866 -2.64749 1.51899 -0.56915 -0.31088 -2.41126 1.83382 2.30929 0.20891 -1.82920 -3.13258 -0.00216 0.07662 -3.07614 0.00541 -3.13545 3.07678 -0.06409 1.01839 -1.03557 3.12202 -1.09755 3.13168 1.00609 3.13062 1.07666 -1.04893 0.04210 -2.05442 2.16034 2.14427 0.04776 -2.02067 -2.10773 2.07894 0.01052 -3.07684 0.07893 1.14044 -1.98697 -0.93824 2.21753 0.52667 -2.68466 2.60803 -0.60331 -1.57762 1.49423 -1.00000 2.09934 1.05486 -2.12899 -3.12007 -0.02074 -1.07782 1.02195 3.08974 0.96066 3.06043 -1.15496 3.11536 -1.06805 0.99974 1.07466 -3.07406 -1.02250 -0.96728 1.16718 -3.06444 -3.11745 -0.98299 1.06857 -1.05007 2.11763 0.98090 -2.13458 3.10412 -0.01136 0.01258 3.12756 -3.08403 0.03095 -1.14380 0.96772 3.01300 1.94894 -2.22273 -0.17744 -3.13466 -0.00199 -0.00619 3.12648 -0.95127 -3.06903 1.22410 1.14986 -0.96789 -2.95795 -3.12588 1.03955 -0.95051 0.88801 2.98505 -1.27276 -2.24300 -0.14596 1.87942 0.00527 -3.14091 3.13807 -0.00811 3.09667 1.00243 -1.08551 0.97842 -1.11582 3.07943 -1.05698 3.13197 1.04403 -0.00656 3.13438 3.13884 -0.00341 -3.13537 0.00309 0.00123 3.13969 -3.13939 0.00090 0.00302 -3.13988 0.00115 3.14084 -3.13734 0.00236 -0.00055 3.14064 -3.14084 0.00034 -0.00153 3.14047 -3.14123 0.00077</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000143 0.000017 0.007177 0.001455</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">-4.853865e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">16 24 16 6 9 13 11 19 39 6 8 11 16 10 26 8 9 12 27 28 29 30 31 12 17 14 32 15 33 34 15 18 35 36 20 37 38 19 21 22 40 41 42 23 43 25 44 25 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3916 1.4844 1.2574 1.4793 1.4785 1.4746 1.4112 1.3956 1.0206 1.5898 1.5811 1.5224 1.5409 1.5323 1.0993 1.5615 1.5591 1.5228 1.1037 1.1056 1.1031 1.1115 1.115 1.3613 1.5111 1.4018 1.0956 1.553 1.1106 1.1134 1.5117 1.4538 1.1069 1.1086 1.553 1.1082 1.1074 1.4414 1.4202 1.4118 1.1057 1.1052 1.1044 1.4087 1.0963 1.4102 1.0958 1.4268 1.0958 1.1027 1.0988 1.1027 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">16 6 6 9 11 11 19 6 6 6 8 8 11 3 3 3 5 5 10 8 8 8 9 9 12 5 5 5 7 7 28 3 3 3 7 7 30 6 6 12 4 4 5 7 7 10 3 3 3 15 15 33 11 11 15 13 13 13 14 14 35 1 1 2 10 10 10 20 20 37 14 14 19 4 4 18 17 17 17 40 40 41 18 18 23 19 19 25 21 21 25 1 1 1 46 46 47 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">24 9 13 13 19 39 39 8 11 16 11 16 16 5 10 26 10 26 26 9 12 27 12 27 27 7 28 29 28 29 29 7 30 31 30 31 31 12 17 17 5 14 14 10 32 32 15 33 34 33 34 34 15 18 18 14 35 36 35 36 36 2 5 5 20 37 38 37 38 38 19 21 21 18 22 22 40 41 42 41 42 42 23 43 43 25 44 44 25 45 45 46 47 48 47 48 48 23 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">115.6958 113.7084 121.2434 118.6196 109.6414 123.5848 126.6566 106.756 110.2475 113.2685 111.4898 109.8415 105.3246 108.6563 108.5624 110.1274 108.1806 109.8116 111.4332 107.5274 108.4962 110.0476 108.1934 109.9479 112.4813 109.2807 109.7982 110.0909 109.5035 110.3595 107.7893 107.9198 111.7927 110.6318 110.1545 108.9273 107.3911 111.9515 121.3549 126.6434 119.0555 109.0814 131.8596 114.1058 122.093 123.7826 114.4482 108.0638 111.2802 107.9823 108.0817 106.6583 127.2777 106.6083 126.1117 113.5721 107.4436 109.4414 109.5603 111.0003 105.4455 122.2901 112.4521 125.133 112.8102 109.3035 109.5158 108.6327 109.2051 107.2145 107.7497 133.4379 118.8118 106.9179 130.6612 122.4208 110.6951 111.2201 110.8359 107.9382 108.4549 107.5706 119.0624 120.7501 120.1873 117.4894 121.5956 120.9149 121.102 119.734 119.1638 110.0212 104.7442 110.1958 111.1822 109.2641 111.3658 121.1133 119.512 119.3747</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">24 24 16 16 16 9 9 9 13 13 13 6 6 6 13 13 13 6 6 6 9 9 9 19 19 39 39 11 11 39 39 8 8 8 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 8 8 16 16 6 6 8 8 11 11 3 3 5 5 26 26 9 9 9 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 9 9 27 27 6 6 17 17 6 6 6 12 12 12 4 4 5 5 3 3 3 33 33 33 34 34 34 11 11 11 18 18 18 11 11 15 15 10 10 10 37 37 37 38 38 38 14 14 21 21 14 14 19 19 4 4 18 18 18 18 43 43 19 19 44 44 21 21 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">16 16 24 24 24 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 19 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 16 16 16 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">2 5 46 47 48 5 10 26 5 10 26 7 30 31 7 30 31 15 33 34 15 33 34 5 14 5 14 18 22 18 22 3 10 26 3 10 26 3 10 26 7 28 29 7 28 29 7 28 29 4 14 4 14 4 14 1 2 1 2 1 2 12 17 12 17 12 17 5 28 29 5 28 29 5 28 29 3 30 31 3 30 31 3 30 31 10 32 10 32 10 32 7 32 7 32 20 37 38 20 37 38 15 18 15 18 14 35 36 14 35 36 14 35 36 13 35 36 13 35 36 19 21 19 21 40 41 42 40 41 42 40 41 42 4 22 4 22 23 43 23 43 25 44 25 44 25 45 25 45 23 49 23 49 22 49 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">-1.0362 175.0954 -60.5635 179.8612 59.9796 -62.023 55.4137 177.6635 89.4143 -153.149 -30.8992 0.5925 -120.6916 119.6719 -151.6535 87.0623 -32.5741 -17.7541 -138.085 105.1315 132.3318 12.001 -104.7825 -179.4664 -0.0679 4.2394 -176.3621 0.2731 -179.6583 176.4245 -3.5068 58.3367 -59.343 178.8458 -62.9176 179.4028 57.5915 179.3558 61.6761 -60.1352 2.4253 -117.6973 123.7855 122.8869 2.7643 -115.7529 -120.7523 119.1251 0.6079 -176.2146 4.5486 65.3955 -113.8412 -53.6899 127.0733 30.2673 -153.7316 149.5286 -34.4702 -90.2929 85.7083 -57.3187 120.2679 60.4211 -121.9922 -178.7709 -1.1843 -61.768 58.5353 177.0347 55.0342 175.3375 -66.163 178.4896 -61.2071 57.2923 61.5754 -176.1272 -58.5822 -55.4247 66.8727 -175.5824 -178.6188 -56.3214 61.2235 -60.1801 121.3329 56.1933 -122.2937 177.8389 -0.6481 0.7443 179.202 -176.6871 1.7707 -65.3767 55.5917 172.7749 111.8333 -127.1983 -10.0151 -179.6378 -0.1644 -0.3438 179.1297 -54.5238 -175.8548 70.1319 65.8524 -55.4787 -169.4919 -179.1224 59.5465 -54.4667 50.8561 170.9958 -72.9557 -128.5193 -8.3796 107.6689 0.3292 -179.9533 179.8106 -0.4719 177.4184 57.4275 -62.1941 56.0686 -63.9222 176.4561 -60.5581 179.4511 59.8294 -0.3701 179.5682 179.8641 -0.1977 -179.6273 0.1887 0.0657 179.8816 -179.8958 0.0292 0.1821 -179.8929 0.0711 179.9565 -179.7459 0.1395 -0.0398 179.9437 -179.9653 0.0182 -0.0863 179.9302 -179.9724</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6553"
                                 y3="-2.1123"
                                 z3="-1.1907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.3887"
                                 y3="-2.7582"
                                 z3="0.9025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.4975"
                                 y3="1.8611"
                                 z3="-0.1180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.6936"
                                 y3="-0.9082"
                                 z3="0.8787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7569"
                                 y3="-0.4593"
                                 z3="0.4791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.6982"
                                 y3="0.4256"
                                 z3="-0.4178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.2204"
                                 y3="0.8911"
                                 z3="2.0516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1295"
                                 y3="-0.2063"
                                 z3="1.9787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6611"
                                 y3="2.1437"
                                 z3="1.3248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1497"
                                 y3="0.1311"
                                 z3="-0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7113"
                                 y3="-0.1945"
                                 z3="0.2307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4147"
                                 y3="0.3822"
                                 z3="1.2748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3868"
                                 y3="2.5634"
                                 z3="-0.7562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.3457"
                                 y3="0.7292"
                                 z3="-0.5875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.6660"
                                 y3="1.7149"
                                 z3="-1.4800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.9796"
                                 y3="-1.9126"
                                 z3="0.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.1238"
                                 y3="-0.3668"
                                 z3="-1.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.7578"
                                 y3="0.5501"
                                 z3="-0.4228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.9411"
                                 y3="-0.4788"
                                 z3="0.4998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.8373"
                                 y3="0.7696"
                                 z3="-1.7439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.9017"
                                 y3="1.1676"
                                 z3="-0.9730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.2059"
                                 y3="-0.9224"
                                 z3="0.9032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.1740"
                                 y3="0.7357"
                                 z3="-0.5807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.8193"
                                 y3="-3.4517"
                                 z3="-1.6674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.3215"
                                 y3="-0.2943"
                                 z3="0.3443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.5835"
                                 y3="0.2304"
                                 z3="-1.4899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.4861"
                                 y3="1.1191"
                                 z3="3.0882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2588"
                                 y3="0.1355"
                                 z3="2.5540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.4928"
                                 y3="-1.1019"
                                 z3="2.4954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.3500"
                                 y3="2.9887"
                                 z3="1.4408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.7111"
                                 y3="2.4240"
                                 z3="1.7972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.3838"
                                 y3="0.2370"
                                 z3="1.7328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.1283"
                                 y3="3.2180"
                                 z3="-0.0407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.8255"
                                 y3="3.2421"
                                 z3="-1.4985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.4074"
                                 y3="2.3979"
                                 z3="-1.9121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.2216"
                                 y3="1.1877"
                                 z3="-2.3327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.6181"
                                 y3="-1.0118"
                                 z3="-1.7568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.8746"
                                 y3="-0.9976"
                                 z3="-0.5369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.5205"
                                 y3="-1.6476"
                                 z3="1.5455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.5512"
                                 y3="0.3692"
                                 z3="-2.4709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.1274"
                                 y3="1.4056"
                                 z3="-2.2834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.3912"
                                 y3="1.3987"
                                 z3="-1.0388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.8073"
                                 y3="1.9728"
                                 z3="-1.6961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.3204"
                                 y3="-1.7254"
                                 z3="1.6236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.0551"
                                 y3="1.2108"
                                 z3="-1.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.1745"
                                 y3="-4.1348"
                                 z3="-1.1063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.5252"
                                 y3="-3.4760"
                                 z3="-2.7200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.8676"
                                 y3="-3.7552"
                                 z3="-1.5881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.3180"
                                 y3="-0.6155"
                                 z3="0.6363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,17,23,25,21,22,15,13,12,8,9,7,10,18,14,19,11,6,16,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:49OO1NNCCCCCC3C3C3CC3CC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s7s10;s3;s11;s13s14;s1s2s5;s10;s14;s4s18;s17;s18;s19;s21;s1;s22s23;s6;s7;s8;s8;s9;s9;s12;s13;s13;s15;s15;s17;s17;s4;s20;s20;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.310097 0.000000 4.200940 4.731933 0.000000 3.354043 3.594946 4.341146 0.000000 2.351800 2.421442 2.507842 2.523121 0.000000 2.850605 3.460573 1.480142 3.868364 1.572744 0.000000 4.688545 3.915296 2.484079 4.464591 2.537355 2.566577 0.000000 3.728646 2.781651 2.967443 3.110074 1.565771 2.542819 1.549085 0.000000 5.045088 4.927592 1.479290 4.557095 2.882429 2.447427 1.552437 2.496534 0.000000 3.553358 3.507056 2.394232 5.034346 2.514511 1.533671 2.393965 2.861512 2.841461 0.000000 2.750624 3.381401 3.037413 1.376294 1.512426 2.571141 3.617882 2.538541 3.506068 3.882781 0.000000 4.462680 3.755715 2.793330 5.283631 2.899166 2.411048 1.512862 2.462508 2.486060 1.344897 4.294951 0.000000 4.703515 5.663437 1.460883 4.364971 3.286283 2.530706 3.747321 3.962640 2.475995 3.753968 3.128228 4.248620 0.000000 3.527318 4.675361 3.096032 2.225277 2.640283 3.063707 4.439384 3.686076 3.833869 4.570433 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5.510293 3.551541 5.143729 5.676063 6.834089 5.992755 6.097327 7.190657 3.671902 7.694099 4.515140 2.621820 3.320593 5.874189 8.171058 1.411571 2.408843 8.781959 0.000000 5.425085 5.888099 6.428024 2.512460 5.002370 6.198431 6.775318 5.489626 6.633280 7.487742 3.632399 7.740388 5.999775 3.623633 5.016561 5.337196 8.568919 2.454287 1.399726 9.573373 2.825025 0.000000 6.516436 7.581309 6.781558 4.116484 6.142213 6.881121 7.850497 6.868188 7.234085 8.364470 4.630263 8.793953 5.856089 3.828312 4.699961 6.735664 9.373668 2.428457 2.761944 10.078706 1.399709 2.426617 0.000000 1.431129 2.722048 5.575521 4.389383 3.683180 4.167424 5.886761 4.891103 6.400812 4.580662 4.068768 5.485566 6.099079 4.830459 5.379125 2.363041 4.565496 5.509907 5.260751 5.828340 6.641383 6.185303 7.391541 0.000000 6.433000 7.170019 7.166466 3.718079 6.082133 7.097552 7.823062 6.655404 7.460692 8.489677 4.612679 8.811621 6.477827 4.209844 5.388751 6.509512 9.544903 2.806067 2.392598 10.425626 2.426574 1.396940 1.392222 7.192047 0.000000 2.537581 3.833178 2.132765 4.200721 2.244084 1.095745 3.658468 3.525338 3.404302 2.150494 2.899502 3.319624 2.722737 3.105373 2.695197 2.746652 2.649926 4.481941 4.993383 3.307940 5.588645 6.369696 6.837088 3.764753 7.163702 0.000000 5.665930 4.584215 3.436221 5.144096 3.505550 3.659749 1.094130 2.197280 2.200002 3.327902 4.484888 2.166504 4.612209 5.324048 5.582039 4.503317 4.673555 6.336353 6.221543 5.385117 7.569656 7.329721 8.502056 6.803394 8.395553 4.750103 0.000000 4.385498 3.518185 3.413452 2.776293 2.215198 3.314759 2.161299 1.098142 2.740483 3.870496 2.539235 3.414223 4.107129 3.577139 4.429776 3.262810 5.294255 4.258299 3.851813 6.311631 5.551101 4.876253 6.300944 5.567978 6.017246 4.256403 2.492730 0.000000 3.912754 2.300325 3.950854 3.578321 2.240524 3.295782 2.167581 1.095931 3.454352 3.254356 3.287902 2.717741 5.023003 4.573214 5.329032 2.563252 4.459219 5.414111 4.902055 5.714880 6.803018 5.919671 7.568711 4.827429 7.191254 4.203078 2.504176 1.748528 0.000000 5.984731 5.851557 2.104304 5.643801 3.918104 3.232448 2.188561 3.462222 1.096387 3.307290 4.579155 2.820458 2.976885 4.783047 4.387470 5.258252 4.528372 5.958976 6.395684 4.610139 6.944537 7.652813 8.110058 7.313187 8.416194 4.096919 2.495567 3.708515 4.310450 0.000000 5.432189 5.302342 2.145524 4.210675 3.170632 3.142323 2.166215 2.669547 1.097374 3.808533 3.366554 3.428017 2.577684 3.576250 3.624813 4.657921 5.236703 4.524729 4.842320 5.683481 5.525439 6.014526 6.568041 6.821951 6.774388 4.046973 2.553443 2.452459 3.678384 1.769718 0.000000 5.288457 4.316393 3.793928 6.243057 3.900128 3.445736 2.282494 3.293547 3.348890 2.145955 5.329403 1.081666 5.251977 6.201066 6.164962 4.337663 2.839061 7.466398 7.462360 3.546374 8.765665 8.707203 9.846447 6.154147 9.818506 4.269370 2.493286 4.207172 3.275987 3.434161 4.275025 0.000000 5.508959 6.237458 2.119051 4.507881 3.817893 3.357946 3.912617 4.169636 2.494126 4.502741 3.472564 4.724950 1.098075 2.824036 2.149422 5.251271 5.648724 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10.543413 4.996035 0.000000 7.490489 8.648510 7.632111 5.201564 7.168771 7.814952 8.827285 7.907045 8.113689 9.320008 5.661697 9.775237 6.587022 4.752222 5.433542 7.778301 10.300460 3.412647 3.848669 10.926433 2.154052 3.406809 1.086732 8.332873 2.149558 7.716592 9.471228 7.326584 8.634991 8.932089 7.422827 10.835467 6.331128 7.191221 4.882163 5.983017 9.953789 11.160344 5.935610 11.728903 10.264448 11.447896 2.472381 4.305016 0.000000 2.080576 2.721137 6.219155 4.223857 4.044995 4.857257 6.278352 5.085505 6.894910 5.313251 4.254195 6.047464 6.710702 5.122368 5.921578 2.662047 5.459007 5.569007 5.064865 6.797159 6.689441 5.791848 7.252894 1.094178 6.860007 4.602977 7.109205 5.624977 4.889646 7.871771 7.192782 6.700099 7.435782 7.415947 6.769630 5.476309 4.694109 5.679540 4.011388 7.145422 6.907026 7.605139 7.314737 5.784608 8.209378 0.000000 2.053135 3.792542 6.016677 4.946444 4.403227 4.679587 6.686810 5.756205 7.016531 5.214531 4.582991 6.260459 6.352166 5.072626 5.468272 3.272275 5.047394 5.680202 5.600496 6.129608 6.649246 6.483190 7.402425 1.093184 7.327827 4.046053 7.661283 6.397576 5.811454 7.901550 7.433011 6.964380 7.239844 6.834845 6.236213 4.738967 4.070143 5.461289 5.071728 6.333111 6.082473 7.089929 7.036217 6.738791 8.259063 1.777930 0.000000 2.080077 2.725150 5.817301 5.183884 4.045977 4.344812 5.912697 5.085425 6.582146 4.382613 4.757872 5.263819 6.542899 5.606812 6.029329 2.663870 4.109036 6.425563 6.182048 5.414537 7.609016 7.149737 8.412322 1.094227 8.209455 3.996919 6.783003 5.906164 4.884204 7.408585 7.140046 5.770381 7.416440 7.075041 6.977911 5.417698 3.258674 4.213244 5.073524 5.599904 5.676618 6.267390 8.063879 7.261298 9.368663 1.800782 1.777973 0.000000 7.362422 8.003452 8.233138 4.639990 7.078370 8.151962 8.785055 7.578571 8.470729 9.519714 5.637095 9.804516 7.549755 5.294306 6.469513 7.430044 10.576701 3.892986 3.382421 11.490195 3.407022 2.150904 2.148387 8.018236 1.086943 8.226176 9.302302 6.891725 8.043720 9.421874 7.745611 10.791552 7.312075 8.394524 6.299914 7.016593 10.227906 11.260404 4.990780 12.308624 11.032492 11.998680 4.294532 2.489386 2.468621 7.587798 8.141044 9.044873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4172056 0.1684811 0.1501661</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="298">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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1494</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.8046 -142.8054 -139.8852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6292 3.2419 3.8278</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3062 0.6930 3.6133 -1.6292 3.2419 3.8278</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.9589 -22.5318 16.3169 30.4165 -12.0738 9.3293 0.1512 -7.8695 -24.4496 -38.6287</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6849.6338 -2138.5951 -1291.9618 38.1536 -57.7942 -1.5660 98.5402 -51.6294 16.5095 -1600.1564 -1410.1065 -541.3816 -50.4702 18.4027 -4.1343</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="-1.270474"
                                 y3="-2.214584"
                                 z3="-1.100889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.659322"
                                 y3="-2.915526"
                                 z3="1.025625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.454183"
                                 y3="1.857973"
                                 z3="0.041037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.730623"
                                 y3="-0.94212"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
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                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
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                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
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                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
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                           <bond atomRefs2="a7 a9" order="S"/>
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                           <bond atomRefs2="a7 a27" order="S"/>
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                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
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                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,17,23,25,21,22,15,13,12,8,9,7,10,18,14,19,11,6,16,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:49OO1NNCCCCCC3C3C3CC3CC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s7s10;s3;s11;s13s14;s1s2s5;s10;s14;s4s18;s17;s18;s19;s21;s1;s22s23;s6;s7;s8;s8;s9;s9;s12;s13;s13;s15;s15;s17;s17;s4;s20;s20;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.401804 5.139104 2.564063 0.000000 4.509639 5.515484 2.545894 3.762309 3.334053 2.917777 4.685273 4.377210 3.759993 4.395533 2.610970 5.132812 1.552956 1.511673 0.000000 1.391593 1.257351 3.882561 2.897829 1.540877 2.614814 3.649779 2.555019 4.397853 3.054822 2.435593 3.558796 4.757822 3.657593 4.446746 0.000000 3.368691 4.771980 3.638322 6.166672 3.732815 2.653477 3.884692 4.349010 4.268161 1.511083 5.002442 2.567477 4.791278 5.572393 5.238105 3.809895 0.000000 4.979267 5.140293 4.421722 2.279453 3.796467 4.453797 5.649707 4.661632 5.155367 5.941903 2.289905 6.443065 3.798024 1.453821 2.643715 4.546424 6.960183 0.000000 4.852251 4.421063 5.037024 1.395571 3.722843 4.829732 5.665579 4.387211 5.537142 6.169223 2.294114 6.517535 4.774948 2.338553 3.805306 4.172921 7.248055 1.441376 0.000000 4.421187 6.110802 3.833590 7.021723 4.692949 3.266723 4.763121 5.416422 4.668191 2.552409 5.717224 3.600660 4.671593 5.935669 5.207635 5.018367 1.553015 7.360199 7.919754 0.000000 6.239430 6.518303 5.472699 3.614535 5.181795 5.674281 6.916669 6.023850 6.237058 7.195653 3.694998 7.736236 4.547261 2.640050 3.326674 5.927507 8.152774 1.420207 2.463258 8.380671 0.000000 6.004044 5.328389 6.422651 2.551179 5.043484 6.228287 6.909928 5.565392 6.832952 7.532508 3.680122 7.823118 6.100167 3.689887 5.092525 5.317299 8.602396 2.500571 1.411826 9.310272 2.883233 0.000000 7.157438 7.152031 6.750278 4.172626 6.180978 6.886187 7.953229 6.913279 7.393968 8.379823 4.658632 8.851069 5.899970 3.855618 4.716834 6.767114 9.364849 2.438272 2.799334 9.692096 1.408719 2.470626 0.000000 1.484435 2.720911 5.713576 4.718476 3.807490 4.265035 5.822117 4.949438 6.516416 4.394841 4.399573 5.251592 6.443551 5.271599 5.845900 2.435458 4.290969 6.016262 5.704556 5.373769 7.206622 6.649406 7.963812 0.000000 7.057129 6.646628 7.152959 3.763987 6.124427 7.119516 7.950918 6.720938 7.650768 8.525431 4.653051 8.889277 6.557237 4.260976 5.441316 6.511554 9.562103 2.835727 2.412439 10.103484 2.469211 1.410189 1.426849 7.720091 0.000000 2.549835 4.121893 2.125072 4.108702 2.218213 1.099251 3.655102 3.512879 3.420890 2.187990 2.778987 3.345457 2.701619 2.957501 2.610463 2.868073 2.733451 4.349503 4.889581 3.051697 5.456935 6.276761 6.709752 3.952428 7.055776 0.000000 5.496804 4.850889 3.418813 5.241254 3.529494 3.659630 1.103717 2.199563 2.196157 3.372066 4.549726 2.195999 4.656881 5.389836 5.641090 4.507499 4.743916 6.433180 6.341549 5.632712 7.671964 7.485627 8.628258 6.700331 8.547546 4.758066 0.000000 4.523530 3.516995 3.258155 2.837124 2.215028 3.270857 2.193914 1.105557 2.727562 3.909238 2.542014 3.463725 4.037464 3.545138 4.385099 3.285398 5.371383 4.249653 3.895036 6.323133 5.537390 4.963436 6.316971 5.720109 6.076901 4.171605 2.539982 0.000000 3.803106 2.442381 3.908983 3.540323 2.216977 3.315591 2.203089 1.103084 3.490276 3.351519 3.270234 2.800862 5.054286 4.562552 5.356796 2.517267 4.616064 5.399080 4.878816 5.890840 6.793035 5.920875 7.562910 4.762014 7.191466 4.218035 2.526854 1.784439 0.000000 5.928337 6.171247 2.154400 5.825476 4.002018 3.241388 2.204602 3.496470 1.111472 3.298680 4.705891 2.800015 3.057838 4.913690 4.486164 5.352429 4.499347 6.136610 6.607966 4.668785 7.127237 7.897303 8.320374 7.348056 8.658250 4.102924 2.518018 3.737106 4.361371 0.000000 5.666636 5.519588 2.142620 4.480885 3.338155 3.225645 2.191272 2.721988 1.114979 3.882879 3.589434 3.462583 2.670643 3.794912 3.788805 4.833069 5.315334 4.775368 5.130400 5.718774 5.763876 6.322774 6.827635 7.097223 7.068879 4.103808 2.532363 2.459949 3.727613 1.794258 0.000000 4.821428 4.866378 3.839823 6.297093 3.916324 3.450474 2.300456 3.353404 3.352779 2.170762 5.363159 1.095629 5.306403 6.231780 6.207324 4.353886 2.888379 7.522585 7.536361 3.930356 8.824960 8.809557 9.923015 5.822155 9.916761 4.319464 2.528610 4.291164 3.388800 3.393659 4.293663 0.000000 5.790093 6.293528 2.103168 4.570689 3.860760 3.374981 3.933433 4.129432 2.550461 4.545052 3.494828 4.766029 1.110559 2.844242 2.170228 5.345924 5.692822 3.799680 4.743910 5.648560 4.425044 5.963272 5.687897 7.251068 6.345590 3.695243 4.608953 3.907371 5.231850 3.026969 2.226506 5.744562 0.000000 5.640376 6.751974 2.146110 5.524883 4.311944 3.219046 4.523654 4.943565 3.184293 4.220768 4.221797 4.809302 1.113402 3.498257 2.173624 5.607343 4.961563 4.675620 5.772179 4.485248 5.233713 7.075104 6.620839 7.065486 7.420070 3.153448 5.361707 5.081848 5.996705 3.361659 3.447337 5.728315 1.783794 0.000000 5.522675 6.505575 3.459801 4.417148 4.388042 4.008184 5.635217 5.348753 4.560518 5.460909 3.477130 6.166639 2.160457 2.151952 1.106930 5.483798 6.259949 2.747015 4.121513 6.076436 2.924533 5.235579 4.323429 6.794844 5.293960 3.661497 6.526511 5.212266 6.348269 5.187133 4.423236 7.231744 2.434954 2.465133 0.000000 4.080487 5.521739 2.890193 4.234660 3.524536 2.863777 5.083567 4.806474 4.300955 4.230374 3.040604 5.213605 2.187873 2.171492 1.108623 4.360721 4.771681 3.292140 4.374928 4.614168 3.946107 5.657563 5.307550 5.329653 6.025342 2.160547 6.124258 5.030924 5.694763 4.961984 4.568334 6.249732 3.083755 2.463466 1.762948 0.000000 2.629028 4.337360 4.157105 5.938292 3.711748 2.900621 4.495322 4.598512 4.953268 2.149090 4.882450 3.302082 5.180670 5.495749 5.305462 3.399139 1.108190 6.794913 7.004905 2.177081 7.987472 8.305504 9.137220 3.334030 9.276649 2.699317 5.411962 5.620885 4.760722 5.357718 5.916175 3.693799 6.139040 5.425840 6.331921 4.706692 0.000000 4.086852 5.181926 4.460815 6.937141 4.466934 3.561648 4.194680 4.799975 4.810670 2.151240 5.856516 2.700386 5.721352 6.547274 6.278150 4.416560 1.107427 7.921073 8.104912 2.183973 9.157522 9.433933 10.341347 4.802186 10.463901 3.798908 4.861103 5.868981 4.879879 4.911374 5.884567 2.576750 6.546956 5.887120 7.309130 5.863912 1.783503 0.000000 3.816226 2.520714 4.891495 1.020643 2.758468 4.290283 4.643299 3.110223 5.119074 5.231074 2.150947 5.368885 5.266578 3.263551 4.688222 2.736096 6.328085 3.271600 2.165662 7.364335 4.554629 2.936249 4.947450 4.532885 4.298775 4.624733 5.220650 2.859058 3.168468 6.224843 4.932355 6.240336 5.379368 6.337528 5.407784 5.090009 6.054551 6.977524 0.000000 4.930023 6.764425 4.916339 7.882266 5.605733 4.258810 5.795107 6.394731 5.771010 3.505309 6.617705 4.537911 5.676841 6.827062 6.087328 5.719917 2.201811 8.217256 8.771384 1.105659 9.203417 10.139253 10.503054 5.638889 10.921377 3.906973 6.638724 7.338791 6.779771 5.746198 6.823665 4.724521 6.686012 5.418024 6.912807 5.369115 2.497984 2.535183 8.192852 0.000000 4.256478 6.108593 3.424768 6.575330 4.459646 2.964603 4.895355 5.394932 4.535180 2.811093 5.227873 4.001032 3.964109 5.222790 4.345620 4.914864 2.208118 6.618891 7.321689 1.105188 7.534597 8.707216 8.872005 5.313081 9.388368 2.470488 5.864248 6.189362 6.012605 4.641292 5.482756 4.569073 5.012626 3.695893 5.138600 3.660599 2.556505 3.111252 7.048221 1.787911 0.000000 5.287274 6.748521 3.844543 7.523840 5.138466 3.652270 4.667801 5.607061 4.439249 2.841403 6.184248 3.555872 4.705141 6.360887 5.535590 5.682809 2.202663 7.810646 8.416915 1.104410 8.806431 9.825295 10.147751 6.330483 10.600872 3.668501 5.406867 6.460310 6.138466 4.183052 5.509504 3.749758 5.565279 4.402376 6.349214 5.097967 3.101836 2.531956 7.885532 1.793127 1.782724 0.000000 6.675154 7.237130 5.496049 4.472811 5.649618 5.851967 7.243773 6.546888 6.365195 7.382255 4.262950 7.997710 4.347886 2.982478 3.143823 6.501905 8.260291 2.193360 3.466972 8.283388 1.096252 3.979385 2.176994 7.707104 3.461181 5.537065 8.034179 6.122440 7.411389 7.141620 5.933345 9.091097 4.243595 4.826769 2.413394 3.714778 8.150972 9.304351 5.460124 9.081145 7.357006 8.659622 0.000000 6.273648 5.238060 7.067553 2.897966 5.413005 6.760579 7.219875 5.775814 7.352445 7.940069 4.229689 8.132594 6.920363 4.530231 5.997532 5.483554 9.016207 3.497586 2.194313 9.867100 3.978995 1.095768 3.466908 6.759205 2.185662 6.889020 7.705802 5.171435 5.937317 8.436817 6.851776 9.051963 6.784181 7.941609 6.241604 6.530259 8.681868 9.766700 2.897998 10.682571 9.352739 10.401124 5.075124 0.000000 8.151556 8.234828 7.613086 5.267384 7.219020 7.830119 8.937500 7.958035 8.279012 9.343268 5.700020 9.841159 6.633918 4.788324 5.454186 7.826160 10.295290 3.433611 3.894954 10.523886 2.171776 3.452186 1.095828 8.936411 2.181887 7.600011 9.605455 7.343125 8.637085 9.151737 7.681399 10.920620 6.378749 7.246040 4.881315 6.015474 10.072803 11.297194 6.039075 11.313888 9.650447 10.962779 2.503452 4.358449 0.000000 2.130819 2.713787 6.240295 4.406375 4.127618 4.867753 6.350879 5.258473 7.024906 5.222116 4.401858 5.999220 6.835154 5.266294 6.056504 2.728896 5.298428 5.752946 5.266938 6.358759 6.883184 6.028855 7.470402 1.102718 7.095410 4.561450 7.197697 5.865363 5.036702 7.946709 7.462782 6.631699 7.557524 7.542555 6.925849 5.623274 4.383358 5.845792 4.144360 6.669775 6.197473 7.301722 7.487853 6.045945 8.431736 0.000000 2.059438 3.786363 6.064881 5.494468 4.496139 4.630282 6.477828 5.760219 7.026249 4.730143 5.032660 5.764118 6.695770 5.690525 6.043640 3.312367 4.316825 6.477051 6.354154 5.162693 7.561123 7.319601 8.377334 1.098845 8.270324 4.093881 7.416309 6.559211 5.683246 7.782751 7.678462 6.314590 7.604260 7.171883 6.937191 5.347729 3.246135 4.867893 5.444620 5.244615 5.054537 6.205865 7.941468 7.524536 9.286107 1.816346 0.000000 2.132979 2.695283 6.138209 5.290344 4.180637 4.674462 5.834941 5.037314 6.750876 4.476735 5.019279 5.143273 7.055214 6.046664 6.640259 2.727339 4.310033 6.835775 6.411269 5.574947 8.095114 7.333567 8.833687 1.102670 8.498171 4.558608 6.597567 5.890381 4.637883 7.528591 7.384271 5.529298 7.828575 7.691186 7.644843 6.185340 3.410394 4.570953 4.937916 5.796066 5.725582 6.472351 8.634598 7.330036 9.840217 1.798387 1.818298 0.000000 7.995855 7.455414 8.230424 4.696479 7.132804 8.186032 8.932335 7.662622 8.676472 9.569699 5.690892 9.899715 7.637261 5.355283 6.528584 7.435628 10.606635 3.931356 3.411094 11.179534 3.452229 2.170712 2.184198 8.552773 1.095842 8.129039 9.476637 6.977912 8.060957 9.683477 8.052989 10.909053 7.384388 8.493276 6.337353 7.100525 10.292248 11.491629 5.094858 11.986083 10.469748 11.688110 4.352656 2.513010 2.498389 7.843320 9.115725 9.307404 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3883467 0.1686948 0.1483325</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= 288 288 288 289 289 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 19701 NPrTT= 100278 LenC2= 17568 LenP2D= 55452.</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= 298 RedAO= T EigKep= 5.37D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 287 287 288 288 289 MxSgAt= 49 MxSgA2= 49.</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">-1072.66806871460</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.69844932442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030380609821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.97118159697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272732272549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.04306060532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.928120991649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.03827729544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.995216690118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12223529759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083958002149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12574060320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003505305612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12592204599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181442791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12598585270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063806708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12605026862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064415921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12606275591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012487288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12605741683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005339082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12606361892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006202096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12606384287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12606384719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12606384741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12606384753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.12606384756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1073.12606385</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">1.069267661734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.163113483123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.688907278576e+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=      288636 IEndB=      288636 NGot=   939524096 MDV=   939341203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341203 LenY=   939251958</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">-2.86483214e-01 -3.08955994e-01 -1.64172367e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701027 0.009703639 -0.013916468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013937087 -0.041844827 0.018034990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006163447 -0.009852336 0.008317508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003020887 -0.025297270 0.022060646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010948087 -0.003852854 0.006520180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015890849 0.011938476 0.004346516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003077091 0.001036164 -0.005964335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000430630 0.005858738 0.007453135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011351826 0.000705040 0.003173520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010250810 -0.008091580 -0.005424025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012050917 0.018963066 -0.009591466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003949566 0.003856594 0.006966814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842045 0.012515971 -0.016500635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007890115 0.009211642 -0.007954771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394642 -0.002893321 0.000187014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005729127 0.033308242 0.002995330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138763 -0.008097148 0.004130320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004017777 0.020790396 -0.018568259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013299683 -0.018557044 0.016198858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004400517 0.004908758 -0.009315209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000593651 0.005720226 -0.004930755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385699 -0.004870443 0.004315414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001830190 0.016289943 -0.014520030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951528 -0.020050115 -0.012924367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008046951 -0.015253837 0.013699223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006714237 -0.000815491 -0.001476447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665761 0.002608675 0.005940374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006864791 0.002919822 -0.000607563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002024224 -0.007027183 -0.004428543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004898178 0.006771524 0.003811263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009425690 0.002128592 0.003054427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008298675 -0.001607705 0.004035985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002503621 0.000531887 0.007732920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000336415 0.008204679 -0.008390379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003845739 0.004651350 -0.002260799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004983424 -0.001194910 -0.006615164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003464106 -0.003841047 -0.006484790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004936986 -0.003934308 0.003395309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001796070 -0.005517538 0.005182283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005402728 -0.001359202 -0.005958786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003421531 0.005062205 -0.002478928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001712017 0.003480955 0.004127094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001178800 0.005066986 -0.004633486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116515 -0.005651512 0.005070083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004824484 0.002754852 -0.002498375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000627904 -0.006149929 0.004272795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002396083 0.004102415 -0.004393209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005248432 -0.005222166 0.002880112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005464767 -0.002109072 0.001934675</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041844827</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009173121</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">-1073.14982885023</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14986613181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037281574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14986581809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000313712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14986632333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000505239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14986641481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14986642939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14986643044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14986643049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14986643051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1073.14986643</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">1.067744038276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.108316429836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.662484912006e+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=      288636 IEndB=      288636 NGot=   939524096 MDV=   939341203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341203 LenY=   939251958</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="298">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-18.814453 -18.765725 -14.031644 -13.977320 -10.030917 -9.955329 -9.936798 -9.935481 -9.933823 -9.929839 -9.918331 -9.915953 -9.908389 -9.899094 -9.898470 -9.897756 -9.897619 -9.895977 -9.895025 -9.894161 -9.893781 -9.893330 -9.890186 -9.888000 -9.880647 -1.014558 -0.935005 -0.891537 -0.847074 -0.762097 -0.751241 -0.730813 -0.712588 -0.703714 -0.669549 -0.664265 -0.659699 -0.651367 -0.632828 -0.593212 -0.584717 -0.564247 -0.552155 -0.535287 -0.525959 -0.516414 -0.500453 -0.492222 -0.475099 -0.465428 -0.456555 -0.436319 -0.426143 -0.420235 -0.412983 -0.408370 -0.406936 -0.403435 -0.389555 -0.385882 -0.385337 -0.377897 -0.376481 -0.372825 -0.367074 -0.361470 -0.354298 -0.347882 -0.338251 -0.335032 -0.325737 -0.323626 -0.318186 -0.313867 -0.312280 -0.309217 -0.299201 -0.295468 -0.292579 -0.285326 -0.282555 -0.274647 -0.266551 -0.262918 -0.238640 -0.233763 -0.206078 -0.190335 -0.170823 -0.143644 -0.057212 -0.031838 -0.015134 -0.004568 0.029939 0.032109 0.065282 0.076146 0.085292 0.092540 0.095374 0.101693 0.107524 0.108823 0.111976 0.121492 0.122374 0.128116 0.130059 0.135666 0.138331 0.142535 0.145404 0.148110 0.152027 0.159009 0.161553 0.163989 0.164920 0.170180 0.172029 0.177079 0.182317 0.182825 0.188154 0.190607 0.194282 0.199673 0.207865 0.210010 0.213092 0.218083 0.220556 0.221199 0.228357 0.230226 0.237638 0.247679 0.251296 0.252297 0.260677 0.267748 0.274292 0.276741 0.279778 0.285628 0.288946 0.293427 0.294083 0.301996 0.306179 0.317098 0.320487 0.324240 0.329992 0.334509 0.340921 0.344804 0.346456 0.351536 0.356637 0.366871 0.372379 0.375541 0.385686 0.389163 0.390951 0.395624 0.399414 0.406555 0.409641 0.415388 0.420767 0.424735 0.431399 0.435652 0.443445 0.445747 0.457452 0.465147 0.473196 0.481808 0.483181 0.488808 0.493084 0.496617 0.512528 0.524592 0.528305 0.534480 0.538663 0.549761 0.573915 0.575892 0.587052 0.597014 0.601060 0.603180 0.614372 0.621996 0.625219 0.640417 0.642322 0.646113 0.660288 0.672050 0.692914 0.707751 0.716419 0.718380 0.735203 0.743650 0.762786 0.795397 0.813508 0.826701 0.832812 0.838975 0.862039 0.878268 0.895576 0.904801 0.907785 0.908543 0.919023 0.930396 0.945255 0.951247 0.962522 0.969625 0.981390 1.002396 1.010785 1.015739 1.021241 1.037917 1.047413 1.053361 1.066219 1.073478 1.087835 1.096995 1.104481 1.108780 1.120275 1.127158 1.133220 1.144823 1.159030 1.171803 1.176599 1.192061 1.195411 1.207024 1.219179 1.228128 1.242145 1.268283 1.294606 1.296359 1.310798 1.334071 1.368159 1.391130 1.403555 1.426161 1.469171 1.523393 1.563186 1.594601 1.702473 1.727499 1.818726 22.335703 22.466645 22.489219 22.506614 22.549375 22.570482 22.576869 22.587368 22.598430 22.605431 22.648128 22.665114 22.674154 22.679515 22.685822 22.699561 22.720245 22.764353 22.774371 22.789971 22.842743 31.552831 31.592739 41.518003 41.578706</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="298">29.115489 29.116752 22.044204 22.048137 15.955107 15.958297 15.955851 15.953814 15.957418 15.953464 15.959212 15.958617 15.957837 15.956384 15.955155 15.954088 15.956523 15.952461 15.953018 15.955086 15.956591 15.957162 15.956323 15.954543 15.957695 2.484153 2.813541 1.801971 1.598362 1.526297 1.532854 1.593396 1.461677 1.502462 1.537991 1.645163 1.573261 1.576507 1.632274 1.514863 1.497246 1.418267 1.545345 1.489907 1.534220 1.602713 1.502047 1.539069 1.344452 1.182874 1.277151 1.281787 1.366018 1.617195 1.554327 1.232135 1.314148 1.251075 1.276178 1.323482 1.217465 1.217247 1.314230 1.293160 1.361935 1.219724 1.232644 1.282448 1.273101 1.385575 1.335024 1.357130 1.340323 1.263366 1.436032 1.675448 1.547867 1.255960 1.311464 1.414621 1.267726 1.425455 1.616859 2.132598 1.981458 1.549209 1.301639 1.353031 1.385127 1.780519 2.142270 1.631312 1.513063 1.562558 1.605375 1.938816 1.358222 1.313983 1.172536 1.436754 1.115880 1.157198 1.315719 1.271959 1.324662 1.391752 1.300361 1.576752 1.407108 1.297394 1.224797 1.309584 1.270635 1.451616 1.119638 1.320751 1.207228 1.330749 1.230087 1.274734 1.413544 1.404298 1.523482 1.172679 1.503137 1.332322 1.411276 1.457486 1.300072 1.419378 1.408909 1.379771 1.830879 1.593572 1.521548 1.367636 1.369993 1.383925 1.264529 1.443104 1.761490 1.837072 1.669283 1.403145 1.353119 1.595794 1.524226 1.430366 1.819691 1.451544 1.484586 1.703397 1.965949 1.656075 1.818190 1.811120 1.773145 1.801688 1.924753 1.638375 1.831544 2.192470 1.735397 1.484261 2.039673 1.768245 1.965139 2.239759 1.960525 1.807647 2.017317 2.077946 2.102124 1.820208 2.106563 2.361359 2.312472 2.051391 2.162345 2.252093 2.209203 2.009997 2.571248 2.406064 2.123879 2.047573 2.181918 1.875706 1.903571 1.919419 1.894030 2.327368 2.006080 2.203641 2.155729 1.968553 2.134316 2.247451 1.933177 1.943017 2.711478 2.201659 2.940299 1.822995 2.281285 2.389804 2.390905 2.470088 2.521112 2.378044 2.409274 2.670904 2.303509 2.672087 2.461624 2.440513 2.552671 2.736340 2.822857 2.788657 2.657754 2.858692 2.761407 2.817723 2.844505 2.861295 2.823083 2.918114 2.817685 2.853744 2.944400 2.778197 2.941239 2.997257 3.001691 2.835548 2.817146 2.812740 2.676186 2.736018 2.828216 2.720225 2.681174 2.776904 2.716468 2.765835 2.791331 2.783057 2.889842 2.613909 2.746510 2.772652 2.872266 2.890851 2.787127 2.892522 2.725883 2.951822 2.849570 2.834189 2.928127 3.003168 3.109839 3.031570 3.316613 3.006360 2.914248 3.350512 3.905225 3.903032 4.755722 4.132199 5.456232 57.408288 57.407501 57.401783 57.391711 57.406399 57.407245 57.413444 57.405723 57.406626 57.401086 57.397343 57.389280 57.393807 57.386280 57.397433 57.402787 57.414828 57.391969 57.391254 57.395753 57.392934 80.072251 80.071108 105.847352 105.837128</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.067744038276D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11760.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 22:17:02 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.239112 -0.204729 -0.063308 -0.454784 0.195622 -0.519732 -0.212895 -0.584331 -0.408083 0.633508 0.194757 -0.453899 -0.412783 0.192701 -0.602056 0.136756 -0.607044 0.156031 0.170871 -0.685306 -0.446320 -0.392364 -0.264154 -0.527225 -0.227578 0.288653 0.230988 0.232174 0.276748 0.221068 0.200834 0.254049 0.203750 0.223979 0.227989 0.226148 0.206592 0.218799 0.315844 0.213583 0.227367 0.224483 0.230015 0.234595 0.224929 0.239428 0.239036 0.238464 0.225938</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-9.95533 -9.93680 -9.93548 -9.93382 -9.92984 -9.91833 -9.91595 -9.90839 -9.89909 -9.89847 -9.89776 -9.89762 -9.89598 -9.89503 -9.89416 -9.89378 -9.89333 -9.89019 -9.88800 -9.88065 -1.01456 -0.93500 -0.89154 -0.84707 -0.76210 -0.75124 -0.73081 -0.71259 -0.70371 -0.66955 -0.66427 -0.65970 -0.65137 -0.63283 -0.59321 -0.58472 -0.56425 -0.55215 -0.53529 -0.52596 -0.51641 -0.50045 -0.49222 -0.47510 -0.46543 -0.45656 -0.43632 -0.42614 -0.42023 -0.41298 -0.40837 -0.40694 -0.40344 -0.38956 -0.38588 -0.38534 -0.37790 -0.37648 -0.37282 -0.36707 -0.36147 -0.35430 -0.34788 -0.33825 -0.33503 -0.32574 -0.32363 -0.31819 -0.31387 -0.31228 -0.30922 -0.29920 -0.29547 -0.29258 -0.28533 -0.28256 -0.27465 -0.26655 -0.26292 -0.23864 -0.23376 -0.20608 -0.19034 -0.17082 -0.14364</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,17,23,25,21,22,15,13,12,8,9,7,10,18,14,19,11,6,16,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:49OO1NNCCCCCC3C3C3CC3CC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s7s10;s3;s11;s13s14;s1s2s5;s10;s14;s4s18;s17;s18;s19;s21;s1;s22s23;s6;s7;s8;s8;s9;s9;s12;s13;s13;s15;s15;s17;s17;s4;s20;s20;s20;s21;s22;s23;s24;s24;s24;s25;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H24N2O2)]</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="-1.27047"
                        y3="-2.21458"
                        z3="-1.10089"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.65932"
                        y3="-2.91553"
                        z3="1.02563"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.45418"
                        y3="1.85797"
                        z3="0.04104"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.73062"
                        y3="-0.94212"
                        z3="0.84971"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73493"
                        y3="-0.48001"
                        z3="0.52796"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.68411"
                        y3="0.44881"
                        z3="-0.34603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.27011"
                        y3="0.82245"
                        z3="2.11399"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.09236"
                        y3="-0.20033"
                        z3="2.04254"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.78194"
                        y3="2.14759"
                        z3="1.45335"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.13736"
                        y3="0.08532"
                        z3="-0.02373"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.72549"
                        y3="-0.16731"
                        z3="0.23263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.43115"
                        y3="0.28052"
                        z3="1.29108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.42634"
                        y3="2.67689"
                        z3="-0.62777"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.32883"
                        y3="0.80852"
                        z3="-0.57284"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.63736"
                        y3="1.85987"
                        z3="-1.41052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.9004"
                        y3="-1.98072"
                        z3="0.22005"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.09108"
                        y3="-0.37278"
                        z3="-1.10258"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.76514"
                        y3="0.6264"
                        z3="-0.44081"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.98716"
                        y3="-0.48213"
                        z3="0.4533"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.39332"
                        y3="0.73441"
                        z3="-2.14883"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.88916"
                        y3="1.29227"
                        z3="-0.99775"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.28115"
                        y3="-0.93329"
                        z3="0.79286"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.18323"
                        y3="0.84895"
                        z3="-0.66106"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.33979"
                        y3="-3.64069"
                        z3="-1.50705"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.37775"
                        y3="-0.25294"
                        z3="0.22432"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.46228"
                        y3="0.30873"
                        z3="-1.41352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.54818"
                        y3="1.0064"
                        z3="3.16614"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.21081"
                        y3="0.2148"
                        z3="2.56484"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.37029"
                        y3="-1.14148"
                        z3="2.54632"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.56502"
                        y3="2.93128"
                        z3="1.54287"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.8808"
                        y3="2.51308"
                        z3="1.99881"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.41805"
                        y3="0.09428"
                        z3="1.72897"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.10058"
                        y3="3.27018"
                        z3="0.14921"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.88627"
                        y3="3.40801"
                        z3="-1.33033"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.38661"
                        y3="2.57636"
                        z3="-1.79854"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.16866"
                        y3="1.40793"
                        z3="-2.30781"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.65764"
                        y3="-1.24719"
                        z3="-1.62757"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.04056"
                        y3="-0.70581"
                        z3="-0.63999"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.53661"
                        y3="-1.7501"
                        z3="1.44236"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.05622"
                        y3="0.34887"
                        z3="-2.94532"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.46502"
                        y3="1.09871"
                        z3="-2.62525"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.88593"
                        y3="1.60072"
                        z3="-1.67285"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.75701"
                        y3="2.13782"
                        z3="-1.68283"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.4343"
                        y3="-1.77877"
                        z3="1.47287"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.0583"
                        y3="1.35427"
                        z3="-1.08502"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.35148"
                        y3="-4.11533"
                        z3="-1.38898"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.64506"
                        y3="-3.61639"
                        z3="-2.56236"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.07748"
                        y3="-4.17747"
                        z3="-0.88772"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.39697"
                        y3="-0.57485"
                        z3="0.46603"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 24 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</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/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,17,23,25,21,22,15,13,12,8,9,7,10,18,14,19,11,6,16,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:49OO1NNCCCCCC3C3C3CC3CC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s7s10;s3;s11;s13s14;s1s2s5;s10;s14;s4s18;s17;s18;s19;s21;s1;s22s23;s6;s7;s8;s8;s9;s9;s12;s13;s13;s15;s15;s17;s17;s4;s20;s20;s20;s21;s22;s23;s24;s24;s24;s25;/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-13966.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=000072315-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000072315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000303 0.000061 0.078033 0.015240</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">-7.192046e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2304.9375533197</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.270474"
                                 y3="-2.214584"
                                 z3="-1.100889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.659322"
                                 y3="-2.915526"
                                 z3="1.025625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.454183"
                                 y3="1.857973"
                                 z3="0.041037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.730623"
                                 y3="-0.94212"
                                 z3="0.849705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.734932"
                                 y3="-0.480013"
                                 z3="0.527955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.684105"
                                 y3="0.448809"
                                 z3="-0.34603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.270114"
                                 y3="0.822452"
                                 z3="2.113987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.092361"
                                 y3="-0.200326"
                                 z3="2.042542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.781944"
                                 y3="2.147595"
                                 z3="1.453345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.137358"
                                 y3="0.085318"
                                 z3="-0.02373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.725492"
                                 y3="-0.167312"
                                 z3="0.232631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.43115"
                                 y3="0.280521"
                                 z3="1.291081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.426336"
                                 y3="2.676891"
                                 z3="-0.627774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.328828"
                                 y3="0.808523"
                                 z3="-0.572843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.63736"
                                 y3="1.859866"
                                 z3="-1.410521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.900396"
                                 y3="-1.980719"
                                 z3="0.220051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.091085"
                                 y3="-0.372784"
                                 z3="-1.102581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.76514"
                                 y3="0.626402"
                                 z3="-0.440806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.987162"
                                 y3="-0.482134"
                                 z3="0.453297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.393318"
                                 y3="0.73441"
                                 z3="-2.148827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.889162"
                                 y3="1.292268"
                                 z3="-0.99775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.281153"
                                 y3="-0.933289"
                                 z3="0.792857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.183225"
                                 y3="0.848951"
                                 z3="-0.661062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.339791"
                                 y3="-3.640689"
                                 z3="-1.507052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.377748"
                                 y3="-0.25294"
                                 z3="0.224318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.462281"
                                 y3="0.308733"
                                 z3="-1.413515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.548175"
                                 y3="1.006404"
                                 z3="3.166144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.210805"
                                 y3="0.214797"
                                 z3="2.564835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.37029"
                                 y3="-1.141476"
                                 z3="2.546315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.565015"
                                 y3="2.931275"
                                 z3="1.542874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.880797"
                                 y3="2.513075"
                                 z3="1.998814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.418048"
                                 y3="0.094277"
                                 z3="1.728971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.10058"
                                 y3="3.27018"
                                 z3="0.149214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.886273"
                                 y3="3.408012"
                                 z3="-1.330329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.386613"
                                 y3="2.576357"
                                 z3="-1.798535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.16866"
                                 y3="1.407932"
                                 z3="-2.307806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.657637"
                                 y3="-1.247193"
                                 z3="-1.627573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.040558"
                                 y3="-0.70581"
                                 z3="-0.639991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.536608"
                                 y3="-1.750098"
                                 z3="1.442362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.05622"
                                 y3="0.348874"
                                 z3="-2.945322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.465015"
                                 y3="1.098708"
                                 z3="-2.625253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.885935"
                                 y3="1.600723"
                                 z3="-1.672851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.757008"
                                 y3="2.137823"
                                 z3="-1.682834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.434304"
                                 y3="-1.778769"
                                 z3="1.472869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.058298"
                                 y3="1.35427"
                                 z3="-1.085018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.351479"
                                 y3="-4.115331"
                                 z3="-1.388984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.645062"
                                 y3="-3.616392"
                                 z3="-2.562362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.077477"
                                 y3="-4.177466"
                                 z3="-0.887722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.396972"
                                 y3="-0.57485"
                                 z3="0.466028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,17,23,25,21,22,15,13,12,8,9,7,10,18,14,19,11,6,16,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:49OO1NNCCCCCC3C3C3CC3CC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s7s10;s3;s11;s13s14;s1s2s5;s10;s14;s4s18;s17;s18;s19;s21;s1;s22s23;s6;s7;s8;s8;s9;s9;s12;s13;s13;s15;s15;s17;s17;s4;s20;s20;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.320967 0.000000 4.233611 4.938371 0.000000 3.798758 3.104370 4.317112 0.000000 2.438990 2.486989 2.494111 2.529037 0.000000 2.799029 3.774966 1.479334 3.876188 1.589808 0.000000 4.534126 4.213272 2.456658 4.551705 2.562947 2.556306 0.000000 3.737662 2.931545 2.893706 3.153150 1.581124 2.544958 1.561500 0.000000 5.080779 5.203693 1.478486 4.716868 2.976055 2.476529 1.559090 2.517024 0.000000 3.151996 4.030741 2.445318 5.051312 2.528954 1.532301 2.421841 2.921145 2.876088 0.000000 3.154913 3.177928 2.981522 1.411168 1.522444 2.553549 3.673253 2.565435 3.624386 3.879582 0.000000 4.076223 4.238893 2.821234 5.322928 2.903509 2.400129 1.522783 2.503166 2.496433 1.361303 4.312603 0.000000 4.986275 5.836363 1.474586 4.464600 3.375942 2.574046 3.788894 3.981527 2.539465 3.798784 3.186926 4.295754 0.000000 4.021738 4.514021 3.036996 2.291251 2.670428 3.042795 4.491284 3.704075 3.946575 4.557562 1.401805 5.139104 2.564063 0.000000 4.509639 5.515484 2.545894 3.762309 3.334053 2.917777 4.685274 4.377210 3.759993 4.395532 2.610970 5.132812 1.552956 1.511673 0.000000 1.391594 1.257350 3.882561 2.897829 1.540877 2.614814 3.649779 2.555019 4.397854 3.054822 2.435593 3.558796 4.757822 3.657594 4.446746 0.000000 3.368691 4.771980 3.638323 6.166672 3.732815 2.653476 3.884692 4.349010 4.268161 1.511083 5.002442 2.567477 4.791278 5.572393 5.238105 3.809896 0.000000 4.979266 5.140293 4.421722 2.279453 3.796466 4.453796 5.649707 4.661632 5.155367 5.941903 2.289905 6.443064 3.798023 1.453820 2.643715 4.546423 6.960182 0.000000 4.852251 4.421063 5.037023 1.395570 3.722843 4.829732 5.665579 4.387211 5.537142 6.169222 2.294114 6.517534 4.774947 2.338553 3.805306 4.172921 7.248055 1.441376 0.000000 4.421187 6.110802 3.833590 7.021723 4.692949 3.266723 4.763122 5.416422 4.668191 2.552409 5.717225 3.600660 4.671593 5.935670 5.207636 5.018368 1.553014 7.360199 7.919755 0.000000 6.239430 6.518304 5.472699 3.614536 5.181795 5.674281 6.916669 6.023851 6.237058 7.195653 3.694999 7.736236 4.547261 2.640050 3.326675 5.927508 8.152774 1.420208 2.463259 8.380672 0.000000 6.004045 5.328390 6.422652 2.551179 5.043485 6.228287 6.909928 5.565393 6.832952 7.532508 3.680122 7.823118 6.100168 3.689887 5.092526 5.317299 8.602396 2.500571 1.411827 9.310272 2.883233 0.000000 7.157438 7.152032 6.750278 4.172627 6.180978 6.886188 7.953230 6.913280 7.393969 8.379823 4.658633 8.851070 5.899970 3.855618 4.716834 6.767114 9.364849 2.438273 2.799335 9.692097 1.408719 2.470626 0.000000 1.484435 2.720910 5.713576 4.718476 3.807490 4.265034 5.822117 4.949438 6.516416 4.394840 4.399573 5.251592 6.443551 5.271599 5.845900 2.435457 4.290969 6.016262 5.704556 5.373769 7.206622 6.649407 7.963812 0.000000 7.057129 6.646629 7.152959 3.763987 6.124428 7.119517 7.950919 6.720939 7.650769 8.525431 4.653051 8.889277 6.557237 4.260977 5.441317 6.511554 9.562103 2.835728 2.412439 10.103485 2.469212 1.410189 1.426850 7.720092 0.000000 2.549834 4.121892 2.125072 4.108702 2.218212 1.099250 3.655102 3.512878 3.420889 2.187990 2.778987 3.345457 2.701619 2.957500 2.610463 2.868073 2.733451 4.349502 4.889581 3.051698 5.456935 6.276761 6.709752 3.952428 7.055776 0.000000 5.496804 4.850889 3.418813 5.241254 3.529494 3.659630 1.103717 2.199562 2.196157 3.372066 4.549726 2.195999 4.656881 5.389836 5.641090 4.507499 4.743917 6.433180 6.341549 5.632713 7.671964 7.485628 8.628258 6.700330 8.547546 4.758065 0.000000 4.523530 3.516995 3.258155 2.837124 2.215028 3.270858 2.193915 1.105558 2.727562 3.909239 2.542014 3.463725 4.037464 3.545138 4.385099 3.285398 5.371384 4.249652 3.895035 6.323134 5.537390 4.963436 6.316971 5.720109 6.076901 4.171605 2.539983 0.000000 3.803107 2.442381 3.908983 3.540323 2.216978 3.315591 2.203090 1.103084 3.490277 3.351520 3.270234 2.800863 5.054287 4.562552 5.356796 2.517267 4.616065 5.399080 4.878816 5.890841 6.793036 5.920875 7.562911 4.762014 7.191466 4.218035 2.526854 1.784440 0.000000 5.928337 6.171247 2.154400 5.825477 4.002018 3.241388 2.204602 3.496470 1.111472 3.298681 4.705891 2.800015 3.057838 4.913690 4.486164 5.352430 4.499347 6.136610 6.607966 4.668786 7.127238 7.897303 8.320374 7.348056 8.658250 4.102924 2.518019 3.737106 4.361372 0.000000 5.666636 5.519588 2.142620 4.480886 3.338155 3.225646 2.191272 2.721988 1.114979 3.882880 3.589435 3.462583 2.670643 3.794912 3.788806 4.833070 5.315335 4.775368 5.130400 5.718774 5.763877 6.322775 6.827636 7.097224 7.068880 4.103808 2.532364 2.459949 3.727614 1.794258 0.000000 4.821428 4.866378 3.839823 6.297093 3.916324 3.450473 2.300456 3.353403 3.352779 2.170762 5.363158 1.095629 5.306402 6.231780 6.207323 4.353886 2.888380 7.522585 7.536360 3.930356 8.824961 8.809557 9.923015 5.822154 9.916762 4.319464 2.528610 4.291164 3.388800 3.393659 4.293663 0.000000 5.790093 6.293529 2.103169 4.570689 3.860761 3.374982 3.933433 4.129432 2.550461 4.545052 3.494828 4.766030 1.110560 2.844242 2.170228 5.345925 5.692823 3.799680 4.743910 5.648561 4.425044 5.963272 5.687897 7.251069 6.345590 3.695244 4.608953 3.907371 5.231851 3.026969 2.226506 5.744562 0.000000 5.640376 6.751974 2.146110 5.524884 4.311944 3.219047 4.523654 4.943565 3.184292 4.220768 4.221797 4.809302 1.113402 3.498257 2.173625 5.607343 4.961563 4.675620 5.772180 4.485248 5.233714 7.075105 6.620840 7.065486 7.420071 3.153448 5.361708 5.081848 5.996706 3.361659 3.447337 5.728315 1.783795 0.000000 5.522675 6.505575 3.459801 4.417148 4.388041 4.008184 5.635216 5.348752 4.560517 5.460909 3.477130 6.166638 2.160457 2.151952 1.106930 5.483798 6.259949 2.747015 4.121513 6.076436 2.924533 5.235579 4.323429 6.794844 5.293960 3.661496 6.526511 5.212265 6.348269 5.187133 4.423235 7.231743 2.434953 2.465132 0.000000 4.080487 5.521739 2.890194 4.234660 3.524536 2.863777 5.083568 4.806474 4.300955 4.230374 3.040604 5.213605 2.187872 2.171492 1.108623 4.360722 4.771681 3.292140 4.374928 4.614168 3.946107 5.657564 5.307550 5.329653 6.025342 2.160547 6.124259 5.030924 5.694764 4.961984 4.568334 6.249732 3.083756 2.463466 1.762947 0.000000 2.629028 4.337360 4.157105 5.938293 3.711748 2.900621 4.495322 4.598512 4.953268 2.149090 4.882450 3.302082 5.180670 5.495749 5.305462 3.399140 1.108190 6.794913 7.004905 2.177081 7.987472 8.305504 9.137221 3.334030 9.276649 2.699317 5.411962 5.620885 4.760722 5.357719 5.916176 3.693799 6.139041 5.425841 6.331921 4.706693 0.000000 4.086852 5.181925 4.460815 6.937141 4.466934 3.561648 4.194680 4.799975 4.810669 2.151239 5.856516 2.700386 5.721351 6.547274 6.278150 4.416560 1.107427 7.921072 8.104912 2.183973 9.157522 9.433933 10.341347 4.802186 10.463901 3.798908 4.861102 5.868981 4.879879 4.911375 5.884567 2.576750 6.546957 5.887120 7.309129 5.863912 1.783503 0.000000 3.816226 2.520714 4.891495 1.020643 2.758469 4.290283 4.643299 3.110223 5.119074 5.231074 2.150946 5.368884 5.266578 3.263551 4.688222 2.736096 6.328085 3.271600 2.165661 7.364336 4.554629 2.936249 4.947450 4.532885 4.298775 4.624733 5.220649 2.859058 3.168468 6.224843 4.932355 6.240336 5.379368 6.337528 5.407784 5.090009 6.054552 6.977524 0.000000 4.930023 6.764425 4.916339 7.882267 5.605732 4.258810 5.795107 6.394731 5.771010 3.505309 6.617706 4.537911 5.676840 6.827062 6.087328 5.719918 2.201811 8.217256 8.771384 1.105659 9.203417 10.139253 10.503055 5.638890 10.921377 3.906973 6.638724 7.338791 6.779771 5.746199 6.823665 4.724521 6.686013 5.418024 6.912807 5.369116 2.497985 2.535183 8.192853 0.000000 4.256477 6.108592 3.424767 6.575330 4.459645 2.964602 4.895355 5.394932 4.535180 2.811092 5.227873 4.001031 3.964108 5.222789 4.345620 4.914865 2.208117 6.618891 7.321688 1.105188 7.534597 8.707216 8.872005 5.313081 9.388369 2.470488 5.864247 6.189361 6.012604 4.641291 5.482756 4.569072 5.012627 3.695893 5.138599 3.660599 2.556505 3.111252 7.048221 1.787912 0.000000 5.287274 6.748521 3.844543 7.523841 5.138466 3.652270 4.667801 5.607060 4.439249 2.841404 6.184248 3.555872 4.705140 6.360887 5.535590 5.682810 2.202663 7.810646 8.416915 1.104411 8.806431 9.825296 10.147752 6.330484 10.600873 3.668501 5.406867 6.460311 6.138467 4.183052 5.509505 3.749759 5.565280 4.402376 6.349214 5.097967 3.101837 2.531956 7.885532 1.793127 1.782723 0.000000 6.675154 7.237130 5.496049 4.472811 5.649618 5.851968 7.243773 6.546888 6.365195 7.382255 4.262950 7.997709 4.347886 2.982478 3.143822 6.501905 8.260291 2.193360 3.466972 8.283389 1.096252 3.979385 2.176994 7.707105 3.461181 5.537064 8.034179 6.122439 7.411389 7.141620 5.933345 9.091096 4.243595 4.826769 2.413394 3.714778 8.150972 9.304350 5.460124 9.081145 7.357005 8.659621 0.000000 6.273648 5.238060 7.067554 2.897966 5.413006 6.760579 7.219876 5.775815 7.352445 7.940069 4.229689 8.132594 6.920363 4.530232 5.997532 5.483554 9.016207 3.497586 2.194313 9.867100 3.978996 1.095768 3.466909 6.759205 2.185662 6.889020 7.705802 5.171434 5.937318 8.436817 6.851777 9.051963 6.784181 7.941609 6.241605 6.530259 8.681867 9.766700 2.897998 10.682571 9.352739 10.401124 5.075124 0.000000 8.151556 8.234828 7.613087 5.267384 7.219020 7.830119 8.937500 7.958035 8.279012 9.343268 5.700020 9.841159 6.633919 4.788324 5.454186 7.826160 10.295290 3.433612 3.894954 10.523887 2.171776 3.452186 1.095828 8.936411 2.181887 7.600011 9.605455 7.343125 8.637086 9.151737 7.681399 10.920620 6.378749 7.246040 4.881316 6.015474 10.072803 11.297194 6.039075 11.313888 9.650447 10.962779 2.503453 4.358449 0.000000 2.130819 2.713786 6.240295 4.406376 4.127618 4.867753 6.350879 5.258473 7.024906 5.222116 4.401858 5.999220 6.835154 5.266294 6.056504 2.728896 5.298428 5.752946 5.266939 6.358759 6.883184 6.028856 7.470403 1.102717 7.095410 4.561450 7.197696 5.865363 5.036702 7.946709 7.462782 6.631699 7.557525 7.542555 6.925849 5.623274 4.383357 5.845792 4.144360 6.669775 6.197473 7.301722 7.487853 6.045944 8.431736 0.000000 2.059438 3.786363 6.064882 5.494468 4.496139 4.630282 6.477829 5.760219 7.026250 4.730143 5.032660 5.764119 6.695770 5.690525 6.043640 3.312367 4.316825 6.477050 6.354154 5.162693 7.561124 7.319601 8.377334 1.098845 8.270324 4.093881 7.416309 6.559211 5.683246 7.782751 7.678463 6.314591 7.604261 7.171884 6.937191 5.347730 3.246135 4.867894 5.444620 5.244615 5.054538 6.205866 7.941468 7.524536 9.286107 1.816346 0.000000 2.132979 2.695283 6.138209 5.290344 4.180637 4.674462 5.834942 5.037315 6.750876 4.476735 5.019279 5.143273 7.055214 6.046664 6.640259 2.727339 4.310033 6.835775 6.411270 5.574947 8.095114 7.333567 8.833688 1.102669 8.498171 4.558608 6.597567 5.890381 4.637883 7.528591 7.384272 5.529299 7.828576 7.691186 7.644843 6.185341 3.410394 4.570953 4.937916 5.796066 5.725582 6.472351 8.634599 7.330036 9.840217 1.798386 1.818298 0.000000 7.995854 7.455414 8.230424 4.696478 7.132803 8.186032 8.932335 7.662622 8.676472 9.569699 5.690892 9.899715 7.637261 5.355283 6.528584 7.435627 10.606635 3.931356 3.411094 11.179534 3.452229 2.170711 2.184198 8.552772 1.095841 8.129038 9.476637 6.977912 8.060956 9.683477 8.052989 10.909052 7.384388 8.493277 6.337353 7.100525 10.292248 11.491628 5.094858 11.986083 10.469747 11.688110 4.352656 2.513009 2.498389 7.843320 9.115725 9.307404 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H24N2O2</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="1.257251"
                                 y3="2.121368"
                                 z3="-1.108284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.620005"
                                 y3="2.898846"
                                 z3="0.983685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.288735"
                                 y3="-1.921889"
                                 z3="0.146528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.825323"
                                 y3="0.994794"
                                 z3="0.804602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.631398"
                                 y3="0.449376"
                                 z3="0.55347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.570929"
                                 y3="-0.531549"
                                 z3="-0.272699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.0891"
                                 y3="-0.854904"
                                 z3="2.209566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.945525"
                                 y3="0.200795"
                                 z3="2.083008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.575229"
                                 y3="-2.182314"
                                 z3="1.57342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.027057"
                                 y3="-0.203596"
                                 z3="0.073835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.830934"
                                 y3="0.173131"
                                 z3="0.232364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.284745"
                                 y3="-0.371336"
                                 z3="1.39996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.251453"
                                 y3="-2.727343"
                                 z3="-0.524065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.445778"
                                 y3="-0.805758"
                                 z3="-0.560606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.768381"
                                 y3="-1.900279"
                                 z3="-1.353267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.850222"
                                 y3="1.935317"
                                 z3="0.209383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.018758"
                                 y3="0.195456"
                                 z3="-0.994182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.878384"
                                 y3="-0.576557"
                                 z3="-0.467335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.08619"
                                 y3="0.562414"
                                 z3="0.391225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.31021"
                                 y3="-0.948801"
                                 z3="-2.002937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.009567"
                                 y3="-1.223088"
                                 z3="-1.032503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.372955"
                                 y3="1.06182"
                                 z3="0.688015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.296582"
                                 y3="-0.731591"
                                 z3="-0.738374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.379917"
                                 y3="3.532982"
                                 z3="-1.550828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.476917"
                                 y3="0.399667"
                                 z3="0.112294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.377835"
                                 y3="-0.414262"
                                 z3="-1.348482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.337379"
                                 y3="-1.018159"
                                 z3="3.272532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.039905"
                                 y3="-0.172835"
                                 z3="2.595366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.240974"
                                 y3="1.146594"
                                 z3="2.567743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.331411"
                                 y3="-2.986637"
                                 z3="1.702348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.651044"
                                 y3="-2.505109"
                                 z3="2.107147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.266748"
                                 y3="-0.203142"
                                 z3="1.855793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.311089"
                                 y3="-3.282738"
                                 z3="0.255952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.704344"
                                 y3="-3.491162"
                                 z3="-1.19573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.530473"
                                 y3="-2.604114"
                                 z3="-1.739435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.265662"
                                 y3="-1.487667"
                                 z3="-2.25108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.624635"
                                 y3="1.067825"
                                 z3="-1.552504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.96735"
                                 y3="0.512125"
                                 z3="-0.518483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.619869"
                                 y3="1.812529"
                                 z3="1.379764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.002643"
                                 y3="-0.605649"
                                 z3="-2.793674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.382117"
                                 y3="-1.297739"
                                 z3="-2.491126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.764821"
                                 y3="-1.816227"
                                 z3="-1.492425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.888159"
                                 y3="-2.090814"
                                 z3="-1.69135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.515232"
                                 y3="1.929969"
                                 z3="1.341301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.177043"
                                 y3="-1.221602"
                                 z3="-1.169089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.40436"
                                 y3="4.040476"
                                 z3="-1.468827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.708161"
                                 y3="3.470371"
                                 z3="-2.597631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.119634"
                                 y3="4.063977"
                                 z3="-0.92894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.490901"
                                 y3="0.7589"
                                 z3="0.32123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,17,23,25,21,22,15,13,12,8,9,7,10,18,14,19,11,6,16,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:49OO1NNCCCCCC3C3C3CC3CC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s7s10;s3;s11;s13s14;s1s2s5;s10;s14;s4s18;s17;s18;s19;s21;s1;s22s23;s6;s7;s8;s8;s9;s9;s12;s13;s13;s15;s15;s17;s17;s4;s20;s20;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3883467 0.1686948 0.1483325</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= 19701 NPrTT= 100278 LenC2= 17568 LenP2D= 55452.</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= 298 RedAO= T EigKep= 5.37D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49.</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">-1072.72183154264</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.86249457063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140663027987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.96746771303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104973142396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1072.10432392444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.863143788588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.07105076822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.966726843783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.13554534660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064494578380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14910901950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013563672894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14958151412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472494625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14962191137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040397250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14963280873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010897359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14983465853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201849800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14984789051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013231979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14984483286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003057649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14984816775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003334889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14984829654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14984829935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14984829961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14984829968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.14984829963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1073.14984830</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.067744072767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.108316570193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.662485095807e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      289132 IEndB=      289132 NGot=   939524096 MDV=   939340707</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939340707 LenY=   939251462</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523304 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 800000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.22D+02 9.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.11D+02 2.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 4.79D-01 6.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.41D-04 7.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.03D-08 1.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.94D-12 1.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.42D-15 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 689 with 150 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 241.90 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">312.678 3.585 215.121 5.327 17.751 197.894</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.127 15.246 399.415 20.966 77.777 396.600</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">PT10789.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 23:03:27 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.81445 -18.76572 -14.03164 -13.97731 -10.03092 -9.95533 -9.93680 -9.93548 -9.93382 -9.92983 -9.91833 -9.91595 -9.90839 -9.89909 -9.89847 -9.89776 -9.89762 -9.89597 -9.89502 -9.89416 -9.89378 -9.89333 -9.89018 -9.88801 -9.88065 -1.01456 -0.93500 -0.89153 -0.84707 -0.76209 -0.75124 -0.73081 -0.71259 -0.70371 -0.66955 -0.66426 -0.65970 -0.65137 -0.63283 -0.59321 -0.58472 -0.56425 -0.55215 -0.53529 -0.52596 -0.51641 -0.50045 -0.49222 -0.47510 -0.46543 -0.45655 -0.43632 -0.42614 -0.42023 -0.41298 -0.40837 -0.40694 -0.40343 -0.38955 -0.38588 -0.38534 -0.37790 -0.37648 -0.37282 -0.36707 -0.36147 -0.35430 -0.34788 -0.33825 -0.33503 -0.32574 -0.32362 -0.31818 -0.31387 -0.31228 -0.30922 -0.29920 -0.29547 -0.29258 -0.28532 -0.28255 -0.27465 -0.26655 -0.26292 -0.23864 -0.23376 -0.20608 -0.19033 -0.17082 -0.14363</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.05721 -0.03184 -0.01515 -0.00456 0.02994 0.03211 0.06529 0.07615 0.08529 0.09254 0.09537 0.10169 0.10753 0.10883 0.11198 0.12149 0.12237 0.12811 0.13006 0.13567 0.13833 0.14253 0.14540 0.14812 0.15202 0.15901 0.16155 0.16399 0.16492 0.17017 0.17203 0.17708 0.18231 0.18282 0.18815 0.19061 0.19429 0.19967 0.20787 0.21002 0.21309 0.21809 0.22056 0.22120 0.22835 0.23022 0.23764 0.24768 0.25130 0.25229 0.26067 0.26775 0.27429 0.27674 0.27979 0.28564 0.28895 0.29343 0.29409 0.30200 0.30619 0.31710 0.32050 0.32424 0.33001 0.33450 0.34092 0.34482 0.34645 0.35154 0.35664 0.36687 0.37238 0.37555 0.38569 0.38916 0.39096 0.39562 0.39940 0.40656 0.40963 0.41539 0.42078 0.42471 0.43141 0.43565 0.44344 0.44574 0.45744 0.46514 0.47319 0.48181 0.48318 0.48879 0.49307 0.49661 0.51253 0.52463 0.52831 0.53449 0.53865 0.54976 0.57390 0.57586 0.58705 0.59700 0.60105 0.60314 0.61439 0.62200 0.62522 0.64043 0.64233 0.64614 0.66028 0.67205 0.69290 0.70775 0.71643 0.71838 0.73521 0.74366 0.76279 0.79539 0.81350 0.82671 0.83282 0.83898 0.86204 0.87826 0.89558 0.90480 0.90778 0.90853 0.91903 0.93040 0.94525 0.95125 0.96253 0.96962 0.98141 1.00240 1.01079 1.01573 1.02124 1.03793 1.04741 1.05336 1.06623 1.07349 1.08783 1.09700 1.10448 1.10878 1.12028 1.12716 1.13324 1.14482 1.15903 1.17180 1.17660 1.19206 1.19544 1.20702 1.21918 1.22813 1.24214 1.26828 1.29459 1.29635 1.31080 1.33408 1.36817 1.39113 1.40357 1.42616 1.46917 1.52340 1.56319 1.59462 1.70249 1.72750 1.81872 22.33571 22.46664 22.48922 22.50662 22.54938 22.57048 22.57687 22.58737 22.59843 22.60543 22.64813 22.66511 22.67416 22.67952 22.68582 22.69957 22.72024 22.76435 22.77437 22.78997 22.84275 31.55283 31.59275 41.51801 41.57871</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.267106 -0.257909 -0.097880 -0.479304 0.192924 -0.457001 -0.193343 -0.553307 -0.385789 0.612624 0.193962 -0.475366 -0.362551 0.189746 -0.595659 0.147631 -0.599484 0.141645 0.178732 -0.678519 -0.433071 -0.370415 -0.260607 -0.506366 -0.224520 0.274903 0.225034 0.233078 0.262678 0.211822 0.190478 0.247533 0.194271 0.209622 0.226281 0.222773 0.223815 0.209257 0.333977 0.212593 0.220239 0.224778 0.226027 0.232369 0.218005 0.244794 0.232744 0.244361 0.219500</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.267106 -0.257909 -0.097880 -0.145327 0.192924 -0.182098 0.031691 -0.057551 0.016511 0.612624 0.193962 -0.227833 0.041341 0.189746 -0.146604 0.147631 -0.166412 0.141645 0.178732 -0.020909 -0.207045 -0.138046 -0.042602 0.215534 -0.005020</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">6.40497491e-01 2.05236782e-01 -2.45399343e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.12677523e+02 3.58477620e+00 2.15120651e+02 5.32739077e+00 1.77509748e+01 1.97894193e+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">-9.8297 0.0000 0.0003 0.0005 1.2958 8.3041 27.0146 40.0585 51.6635</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">26.7358 40.0222 51.4987 62.8286 69.0046 88.7195 102.7774 116.3569 134.2321 144.1138 169.8437 192.5799 207.3968 221.8724 230.6784 239.8587 257.6220 260.6257 291.7133 320.6017 328.7061 356.5209 370.5370 399.3597 410.1716 432.4736 457.9051 479.9745 501.9412 513.1595 530.9622 548.6635 572.2507 587.8821 600.2916 609.7190 646.5762 686.9945 693.4827 715.9228 717.8013 748.7452 760.0333 765.9043 782.8962 787.2550 819.4224 830.2813 837.3148 849.5081 860.3403 879.4072 905.1161 922.4349 929.2070 943.1394 948.0757 964.9860 967.7891 976.8767 992.5623 1000.8641 1012.4010 1016.5407 1041.8777 1053.0699 1063.3946 1072.0936 1086.1545 1110.3219 1113.1042 1121.0244 1145.7884 1148.2104 1151.4476 1161.4191 1168.0880 1179.3868 1198.3639 1206.4169 1215.8274 1229.4290 1235.9458 1239.0332 1247.0716 1252.9647 1271.3564 1296.7442 1299.5265 1303.0154 1313.4715 1320.1859 1322.9415 1344.1649 1352.5263 1353.6388 1379.1466 1387.2084 1408.5998 1420.4765 1429.8470 1452.5176 1460.7293 1462.8791 1464.5324 1471.9283 1474.6366 1478.2243 1482.1044 1482.9468 1488.5933 1503.5953 1566.7665 1584.9473 1600.0079 1631.6985 1667.2905 2897.9773 2911.9121 2944.1046 2964.0749 2974.9628 2979.7087 2980.5200 3002.9974 3006.4297 3028.3491 3029.1310 3046.7482 3073.5104 3074.8922 3084.7752 3095.9989 3110.0581 3119.8457 3127.9354 3136.1099 3141.8181 3150.3103 3160.3173 3568.5550</array>
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                  <atom elementType="H"
                        id="a45"
                        x3="6.058298"
                        y3="1.35427"
                        z3="-1.085018"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.351479"
                        y3="-4.115331"
                        z3="-1.388984"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.645062"
                        y3="-3.616392"
                        z3="-2.562362"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.077477"
                        y3="-4.177466"
                        z3="-0.887722"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.396972"
                        y3="-0.57485"
                        z3="0.466028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,17,23,25,21,22,15,13,12,8,9,7,10,18,14,19,11,6,16,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:49OO1NNCCCCCC3C3C3CC3CC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s7s10;s3;s11;s13s14;s1s2s5;s10;s14;s4s18;s17;s18;s19;s21;s1;s22s23;s6;s7;s8;s8;s9;s9;s12;s13;s13;s15;s15;s17;s17;s4;s20;s20;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
