<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000039467</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-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="-0.8059"
                        y3="-0.2976"
                        z3="2.6255"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.4502"
                        y3="1.6973"
                        z3="-0.3625"/>
                  <atom elementType="N" id="a3" x3="0.6200" y3="1.4752" z3="2.4687"/>
                  <atom elementType="C" id="a4" x3="0.0879" y3="0.2300" z3="0.3854"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0618"
                        y3="1.1364"
                        z3="-0.2144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0283"
                        y3="-1.2639"
                        z3="-0.0312"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4862"
                        y3="0.7227"
                        z3="-0.0937"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4869"
                        y3="0.7879"
                        z3="0.2531"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0706"
                        y3="0.4055"
                        z3="1.9320"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4040"
                        y3="-2.2048"
                        z3="0.8570"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5838"
                        y3="0.0860"
                        z3="0.4035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5555"
                        y3="-1.5406"
                        z3="-1.2585"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5211"
                        y3="1.7581"
                        z3="-0.9793"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8042"
                        y3="1.4055"
                        z3="0.1089"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3865"
                        y3="1.6014"
                        z3="-1.8209"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.2997"
                        y3="-3.5447"
                        z3="0.4836"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8357"
                        y3="0.5268"
                        z3="-0.0254"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.6598"
                        y3="-2.8805"
                        z3="-1.6318"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.7731"
                        y3="2.1988"
                        z3="-1.4082"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.2322"
                        y3="-3.8826"
                        z3="-0.7607"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.9303"
                        y3="1.5831"
                        z3="-0.9313"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.0075"
                        y3="1.1077"
                        z3="-1.3040"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8905"
                        y3="2.1810"
                        z3="0.0881"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7300"
                        y3="-0.2564"
                        z3="0.0258"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5566"
                        y3="0.9115"
                        z3="1.3384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.8356"
                        y3="-1.9853"
                        z3="1.8261"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5513"
                        y3="-0.7111"
                        z3="1.1337"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.8731"
                        y3="-0.7964"
                        z3="-1.9759"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6735"
                        y3="2.2850"
                        z3="-1.3925"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.5204"
                        y3="2.1241"
                        z3="-0.3052"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.1295"
                        y3="0.3957"
                        z3="-0.1666"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8626"
                        y3="1.5017"
                        z3="1.1989"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.5086"
                        y3="2.1118"
                        z3="-2.2282"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.4088"
                        y3="0.5652"
                        z3="-2.1777"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.2395"
                        y3="2.1218"
                        z3="-2.2744"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.1684"
                        y3="2.1258"
                        z3="1.9174"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5633"
                        y3="1.6741"
                        z3="3.4622"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.6359"
                        y3="-4.3253"
                        z3="1.1599"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.7373"
                        y3="0.0534"
                        z3="0.3522"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.0679"
                        y3="-3.1441"
                        z3="-2.6033"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.8484"
                        y3="3.0218"
                        z3="-2.1132"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.3113"
                        y3="-4.9257"
                        z3="-1.0524"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.9051"
                        y3="1.9276"
                        z3="-1.2637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.2053999999998</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/C18H22N2O/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,20,21,16,18,17,19,10,12,11,13,5,8,6,7,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:43O1NNCCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s1s3s4;s6;s7;s6;s7;s2;s2;s10;s11;s12;s13;s16s18;s17s19;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s16;s17;s18;s19;s20;s21;/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-24581.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=000039467.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000039467</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="43">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 8 14 15 9 36 37 5 6 7 9 8 22 23 10 12 11 13 24 25 16 26 17 27 18 28 19 29 30 31 32 33 34 35 20 38 21 39 20 40 21 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2312 1.4608 1.4631 1.4629 1.3818 1.0139 1.0148 1.5821 1.5552 1.5581 1.5646 1.5398 1.0913 1.1009 1.3642 1.3641 1.3628 1.3629 1.096 1.0945 1.3949 1.0833 1.3948 1.0815 1.3948 1.0814 1.3949 1.0802 1.0958 1.0961 1.0958 1.0941 1.0961 1.0973 1.3948 1.0862 1.3948 1.0861 1.3949 1.0862 1.3949 1.0863 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 14 9 9 36 5 5 5 6 6 7 4 4 4 8 8 22 4 4 10 4 4 11 2 2 2 5 5 24 1 1 3 6 6 16 7 7 17 6 6 18 7 7 19 2 2 2 30 30 31 2 2 2 33 33 34 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">14 15 15 36 37 37 6 7 9 7 9 9 8 22 23 22 23 23 10 12 12 11 13 13 5 24 25 24 25 25 3 4 4 16 26 26 17 27 27 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">110.5073 110.5231 110.3903 123.7733 120.2702 115.8992 113.232 110.7583 103.7022 106.7645 111.4056 111.0641 115.3274 109.1041 109.0475 110.0739 105.982 106.9504 117.6727 117.6923 124.635 117.573 117.5824 124.8446 109.9668 111.0689 107.7922 110.9749 109.538 107.4035 121.4523 123.5886 114.845 117.6805 124.675 117.6385 117.5829 124.5036 117.8729 117.6808 124.8059 117.4893 117.5678 126.8009 115.6312 110.6281 112.1731 110.628 108.3723 106.4687 108.3657 112.053 112.6798 110.3079 109.6415 104.3976 107.3362 120.0033 120.0352 119.9611 119.9954 120.0281 119.9744 120.0026 120.0386 119.9575 120.0036 120.0755 119.9209 119.9977 120.006 119.9962 120.0056 119.9944 119.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 36 36 37 37 6 6 6 7 7 7 9 9 9 5 5 7 7 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 22 22 22 23 23 23 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">5 24 25 5 24 25 30 31 32 30 31 32 33 34 35 33 34 35 1 4 1 4 8 22 23 8 22 23 8 22 23 10 12 10 12 10 12 11 13 11 13 11 13 1 3 1 3 1 3 2 24 25 2 24 25 2 24 25 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-178.0889 58.6743 -58.7296 59.417 -63.8198 178.7764 176.6319 -62.2309 58.8979 -60.7964 60.3409 -178.5303 -75.7637 48.4549 168.3891 161.6738 -74.1076 45.8266 -174.3456 1.9032 2.7859 179.0347 63.2405 -61.2168 -177.7036 -176.8662 58.6765 -57.8103 -57.6546 177.8881 61.4014 -147.8532 32.1299 89.997 -90.0199 -31.4203 148.5629 176.3067 -3.7173 -60.0001 119.9759 61.6335 -118.3905 88.2772 -87.8812 -33.8411 150.0005 -152.721 31.1206 179.6691 -57.039 61.3815 -56.3813 66.9106 -174.669 58.9303 -177.7777 -59.3573 179.9919 -0.9216 0.0101 179.0966 -179.9901 1.8404 -0.0082 -178.1777 179.9919 -2.381 0.0178 177.6449 -179.989 0.0676 -0.0149 -179.9583 -0.0076 179.7675 -179.1596 0.6155 -0.0146 179.4663 -177.8026 1.6784 0.0039 -179.5971 178.3097 -1.2913 0.0089 -179.957 179.9587 -0.0073 0.004 179.8584 -179.7713 0.0831 0.0099 179.8774 -179.4713 0.3961 -0.0021 -179.8565 179.5992 -0.2551 -0.007 -179.8744 179.959 0.0916</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 13224 LenP2D= 42460.</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= 254 RedAO= T EigKep= 7.34D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 16 out of a maximum of 235</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="123">0.00127 0.00176 0.00253 0.00569 0.00623 0.00735 0.00852 0.00888 0.01600 0.01696 0.01886 0.01984 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02178 0.02242 0.02249 0.02345 0.02363 0.02393 0.02416 0.02467 0.02505 0.02555 0.03455 0.03801 0.04324 0.04785 0.05532 0.07034 0.07073 0.07190 0.07448 0.07517 0.07747 0.08571 0.09006 0.09309 0.12406 0.12711 0.14346 0.15674 0.15926 0.15963 0.15972 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16016 0.16022 0.16041 0.16042 0.16130 0.17468 0.17969 0.18283 0.19340 0.21328 0.21975 0.21992 0.22022 0.22040 0.22763 0.23187 0.24013 0.24874 0.25688 0.27831 0.28411 0.29543 0.30937 0.32995 0.33595 0.33957 0.34012 0.34096 0.34125 0.34143 0.34160 0.34271 0.34429 0.34668 0.35082 0.35248 0.35250 0.35259 0.35269 0.35279 0.35320 0.35676 0.35840 0.36184 0.36549 0.36682 0.37044 0.38556 0.39498 0.42532 0.42784 0.43634 0.44207 0.45190 0.45528 0.45876 0.46042 0.46439 0.46543 0.49060 0.50568 0.50860 0.51825 0.53574 0.89308</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.20904566D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00194968 0.00000163 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">2.40069 2.80969 2.79294 2.79174 2.60807 1.92533 1.92772 2.98514 2.93776 2.93415 2.96463 2.91631 2.09227 2.09103 2.67706 2.68727 2.68980 2.68343 2.11294 2.08375 2.67484 2.06506 2.66594 2.07072 2.66375 2.07237 2.67384 2.06684 2.08912 2.11704 2.08633 2.08576 2.11865 2.08823 2.66755 2.07137 2.67466 2.07085 2.67406 2.07129 2.66847 2.07110 2.07086 2.07044 1.94909 1.97664 1.94329 2.13084 2.05390 2.09832 1.89873 1.93051 1.85244 1.90260 1.95767 1.92161 2.01983 1.86620 1.91733 1.91649 1.86720 1.87209 2.16914 2.05094 2.06307 2.08583 2.13958 2.05670 1.93910 1.94600 1.89104 1.91984 1.89589 1.86975 2.10159 2.13924 2.04110 2.10516 2.09187 2.08578 2.11624 2.07955 2.08727 2.11591 2.08552 2.08163 2.11266 2.09797 2.07254 1.91417 1.97984 1.91272 1.88293 1.88743 1.88431 1.92961 1.97313 1.91162 1.88345 1.87771 1.88535 2.10628 2.08247 2.09441 2.09871 2.08879 2.09568 2.09665 2.08965 2.09687 2.10163 2.08652 2.09503 2.07925 2.10275 2.10118 2.08038 2.10123 2.10156 -2.81214 1.32269 -0.73075 1.26045 -0.88791 -2.94134 3.05702 -1.11967 0.98756 -0.99754 1.10897 -3.06699 -1.04540 1.06829 -3.11160 3.02412 -1.14537 0.95793 3.11720 -0.07690 -0.00728 3.08181 0.88060 -1.26039 2.99675 2.96987 0.82888 -1.19716 -1.22924 2.91295 0.88691 -1.97012 1.16158 2.20651 -0.94496 0.07374 -3.07774 -2.83876 0.35379 -0.75181 2.44073 1.40258 -1.68806 1.12367 -1.96419 -0.94770 2.24762 -3.06963 0.12570 3.01703 -1.10283 0.93855 -1.15199 1.01133 3.05271 0.87417 3.03749 -1.20431 3.13746 0.02520 0.00582 -3.10645 -3.13090 0.02708 0.00143 -3.12378 -3.10028 0.05811 -0.00724 -3.13203 3.10211 -0.04298 0.01066 -3.13443 -0.00886 3.14038 3.10351 -0.03044 0.00117 -3.13666 3.12588 -0.01194 -0.00575 3.14088 3.11950 -0.01706 -0.00808 3.13460 3.13696 -0.00355 0.00446 -3.13796 3.13836 -0.00406 0.00169 -3.13597 3.13951 0.00184 0.00276 -3.13801 3.13929 -0.00147 0.00171 3.13938 -3.14097 -0.00331</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="225">2.40072 2.80972 2.79296 2.79178 2.60806 1.92532 1.92772 2.98523 2.93775 2.93406 2.96453 2.91629 2.09223 2.09109 2.67707 2.68729 2.68984 2.68342 2.11292 2.08380 2.67484 2.06505 2.66592 2.07070 2.66374 2.07237 2.67389 2.06682 2.08911 2.11702 2.08633 2.08575 2.11865 2.08822 2.66755 2.07136 2.67470 2.07084 2.67405 2.07128 2.66843 2.07109 2.07087 2.07045 1.94906 1.97658 1.94332 2.13100 2.05380 2.09826 1.89866 1.93049 1.85201 1.90248 1.95810 1.92181 2.01970 1.86614 1.91728 1.91671 1.86714 1.87219 2.16935 2.05072 2.06307 2.08579 2.13959 2.05672 1.93911 1.94598 1.89101 1.91992 1.89582 1.86978 2.10149 2.13920 2.04123 2.10514 2.09191 2.08577 2.11622 2.07953 2.08731 2.11592 2.08551 2.08164 2.11267 2.09800 2.07251 1.91413 1.97983 1.91268 1.88295 1.88746 1.88436 1.92956 1.97315 1.91158 1.88349 1.87775 1.88535 2.10629 2.08247 2.09440 2.09871 2.08885 2.09562 2.09664 2.08967 2.09686 2.10160 2.08654 2.09504 2.07927 2.10274 2.10118 2.08041 2.10118 2.10159 -2.81286 1.32186 -0.73158 1.25977 -0.88869 -2.94214 3.05718 -1.11952 0.98774 -0.99747 1.10902 -3.06691 -1.04549 1.06822 -3.11168 3.02411 -1.14536 0.95792 3.11668 -0.07751 -0.00772 3.08127 0.88057 -1.26058 2.99650 2.96965 0.82850 -1.19760 -1.22949 2.91254 0.88644 -1.96894 1.16259 2.20782 -0.94382 0.07459 -3.07705 -2.83984 0.35280 -0.75306 2.43958 1.40192 -1.68863 1.12531 -1.96245 -0.94595 2.24948 -3.06816 0.12727 3.01528 -1.10454 0.93688 -1.15374 1.00962 3.05105 0.87262 3.03599 -1.20578 3.13717 0.02469 0.00569 -3.10678 -3.13062 0.02748 0.00154 -3.12354 -3.10022 0.05802 -0.00727 -3.13221 3.10201 -0.04316 0.01066 -3.13451 -0.00887 3.14039 3.10370 -0.03022 0.00120 -3.13662 3.12608 -0.01175 -0.00571 3.14087 3.11941 -0.01719 -0.00806 3.13457 3.13706 -0.00349 0.00463 -3.13781 3.13849 -0.00394 0.00168 -3.13598 3.13949 0.00183 0.00259 -3.13817 3.13917 -0.00159 0.00170 3.13936 -3.14094 -0.00328</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">0.000068 0.000015 0.007493 0.001950</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">-1.549491e-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 8 14 15 9 36 37 5 6 7 9 8 22 23 10 12 11 13 24 25 16 26 17 27 18 28 19 29 30 31 32 33 34 35 20 38 21 39 20 40 21 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2704 1.4868 1.478 1.4773 1.3801 1.0188 1.0201 1.5797 1.5546 1.5527 1.5688 1.5432 1.1072 1.1065 1.4166 1.422 1.4234 1.42 1.1181 1.1027 1.4155 1.0928 1.4108 1.0958 1.4096 1.0967 1.4149 1.0937 1.1055 1.1203 1.104 1.1037 1.1211 1.105 1.4116 1.0961 1.4154 1.0958 1.4151 1.0961 1.4121 1.096 1.0959 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 14 9 9 36 5 5 5 6 6 7 4 4 4 8 8 22 4 4 10 4 4 11 2 2 2 5 5 24 1 1 3 6 6 16 7 7 17 6 6 18 7 7 19 2 2 2 30 30 31 2 2 2 33 33 34 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">14 15 15 36 37 37 6 7 9 7 9 9 8 22 23 22 23 23 10 12 12 11 13 13 5 24 25 24 25 25 3 4 4 16 26 26 17 27 27 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">111.6748 113.2532 111.3424 122.0879 117.6799 120.2248 108.7892 110.6099 106.1371 109.011 112.1663 110.1 115.728 106.9251 109.8549 109.8065 106.9829 107.2628 124.2825 117.51 118.2052 119.5093 122.5887 117.8404 111.1024 111.4973 108.3489 109.9985 108.6268 107.1286 120.412 122.5695 116.9465 120.6169 119.8553 119.5067 121.2519 119.1492 119.592 121.2329 119.4916 119.2689 121.0466 120.205 118.748 109.6741 113.4363 109.5909 107.8842 108.142 107.9632 110.5586 113.0518 109.5278 107.914 107.5851 108.0228 120.681 119.317 120.0006 120.2471 119.679 120.0735 120.1294 119.728 120.1419 120.4145 119.549 120.0365 119.1325 120.4785 120.389 119.1971 120.3918 120.4107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 36 36 37 37 6 6 6 7 7 7 9 9 9 5 5 7 7 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 22 22 22 23 23 23 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">5 24 25 5 24 25 30 31 32 30 31 32 33 34 35 33 34 35 1 4 1 4 8 22 23 8 22 23 8 22 23 10 12 10 12 10 12 11 13 11 13 11 13 1 3 1 3 1 3 2 24 25 2 24 25 2 24 25 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-161.1235 75.7847 -41.8687 72.2186 -50.8732 -168.5266 175.1541 -64.1522 56.5831 -57.1546 63.5391 -175.7256 -59.8971 61.2085 -178.2813 173.2695 -65.6248 54.8853 178.6024 -4.4058 -0.4169 176.5748 50.4546 -72.2152 171.7013 170.1613 47.4915 -68.592 -70.4305 166.8997 50.8162 -112.8798 66.5539 126.4239 -54.1424 4.2249 -176.3414 -162.6489 20.2705 -43.0757 139.8437 80.3619 -96.7187 64.3817 -112.5398 -54.2994 128.7791 -175.8767 7.2018 172.8633 -63.1877 53.7749 -66.0039 57.9451 174.9077 50.0864 174.0354 -69.002 179.7634 1.4436 0.3334 -177.9864 -179.3871 1.5515 0.0819 -178.9795 -177.6332 3.3296 -0.4149 -179.452 177.7375 -2.4629 0.6108 -179.5896 -0.5077 179.9304 177.818 -1.7439 0.0671 -179.7173 179.1 -0.6843 -0.3293 179.9594 178.7341 -0.9772 -0.4629 179.5993 179.7346 -0.2032 0.2558 -179.7916 179.8147 -0.2327 0.097 -179.6779 179.8804 0.1056 0.1581 -179.7945 179.8683 -0.0844 0.0981 179.8729 -179.9644</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.8059"
                                 y3="-0.2976"
                                 z3="2.6255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.4502"
                                 y3="1.6973"
                                 z3="-0.3625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.6200" y3="1.4752" z3="2.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.0879" y3="0.2300" z3="0.3854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0618"
                                 y3="1.1364"
                                 z3="-0.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.0283"
                                 y3="-1.2639"
                                 z3="-0.0312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4862"
                                 y3="0.7227"
                                 z3="-0.0937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4869"
                                 y3="0.7879"
                                 z3="0.2531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0706"
                                 y3="0.4055"
                                 z3="1.9320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4040"
                                 y3="-2.2048"
                                 z3="0.8570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5838"
                                 y3="0.0860"
                                 z3="0.4035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.5555"
                                 y3="-1.5406"
                                 z3="-1.2585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5211"
                                 y3="1.7581"
                                 z3="-0.9793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8042"
                                 y3="1.4055"
                                 z3="0.1089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3865"
                                 y3="1.6014"
                                 z3="-1.8209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.2997"
                                 y3="-3.5447"
                                 z3="0.4836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.8357"
                                 y3="0.5268"
                                 z3="-0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.6598"
                                 y3="-2.8805"
                                 z3="-1.6318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.7731"
                                 y3="2.1988"
                                 z3="-1.4082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.2322"
                                 y3="-3.8826"
                                 z3="-0.7607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.9303"
                                 y3="1.5831"
                                 z3="-0.9313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.0075"
                                 y3="1.1077"
                                 z3="-1.3040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8905"
                                 y3="2.1810"
                                 z3="0.0881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.7300"
                                 y3="-0.2564"
                                 z3="0.0258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.5566"
                                 y3="0.9115"
                                 z3="1.3384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.8356"
                                 y3="-1.9853"
                                 z3="1.8261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5513"
                                 y3="-0.7111"
                                 z3="1.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.8731"
                                 y3="-0.7964"
                                 z3="-1.9759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6735"
                                 y3="2.2850"
                                 z3="-1.3925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.5204"
                                 y3="2.1241"
                                 z3="-0.3052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.1295"
                                 y3="0.3957"
                                 z3="-0.1666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.8626"
                                 y3="1.5017"
                                 z3="1.1989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.5086"
                                 y3="2.1118"
                                 z3="-2.2282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.4088"
                                 y3="0.5652"
                                 z3="-2.1777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.2395"
                                 y3="2.1218"
                                 z3="-2.2744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.1684"
                                 y3="2.1258"
                                 z3="1.9174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5633"
                                 y3="1.6741"
                                 z3="3.4622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.6359"
                                 y3="-4.3253"
                                 z3="1.1599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.7373"
                                 y3="0.0534"
                                 z3="0.3522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.0679"
                                 y3="-3.1441"
                                 z3="-2.6033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.8484"
                                 y3="3.0218"
                                 z3="-2.1132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.3113"
                                 y3="-4.9257"
                                 z3="-1.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.9051"
                                 y3="1.9276"
                                 z3="-1.2637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.2053999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,20,21,16,18,17,19,10,12,11,13,5,8,6,7,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:43O1NNCCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s1s3s4;s6;s7;s6;s7;s2;s2;s10;s11;s12;s13;s16s18;s17s19;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.460952 0.000000 2.280482 4.963018 0.000000 2.468864 3.902624 2.484712 0.000000 3.191688 2.457844 3.184692 1.582129 0.000000 2.931971 4.537385 3.764633 1.555248 2.619757 0.000000 3.699836 5.038863 2.807571 1.558054 2.584187 2.498839 0.000000 3.103603 1.460794 3.877382 2.637869 1.539779 3.214875 3.988740 0.000000 1.231242 4.284294 1.381750 1.564575 2.474616 2.577371 2.574432 2.967059 0.000000 2.868599 5.618578 4.023261 2.500115 3.802642 1.364212 3.262705 4.204551 2.862610 0.000000 4.071179 6.292233 3.170400 2.500116 3.843896 2.972248 1.362835 5.121258 3.079648 3.194520 0.000000 4.085732 4.434648 4.936484 2.500279 2.917673 1.364100 3.263100 3.381886 3.768517 2.416018 3.906824 0.000000 4.757669 5.009787 3.575013 2.500312 2.764590 3.525907 1.362923 4.303970 3.583114 4.508269 2.416068 3.907895 0.000000 5.021975 1.463107 5.915696 5.038938 3.765965 5.473075 6.330592 2.402520 5.170170 6.381165 7.510687 5.347966 6.427902 0.000000 5.480526 1.462937 5.871000 4.338197 2.863791 4.763452 5.243905 2.402611 5.148750 6.002183 6.548960 4.266500 4.981705 2.402577 0.000000 4.043976 6.500477 5.407644 3.781913 4.924793 2.361070 4.466739 5.156519 4.223632 1.394861 4.290164 2.789748 5.634854 7.120019 6.736552 0.000000 5.408452 7.387019 4.178603 3.781911 4.938911 4.258772 2.358642 6.334114 4.370962 4.474018 1.394817 5.007726 2.789874 8.685506 7.519226 5.416594 0.000000 4.981699 5.509420 6.117525 3.781979 4.278564 2.360955 4.467003 4.510909 4.883198 2.789689 4.843915 1.394835 5.167078 6.210949 5.249579 2.415930 5.865129 0.000000 5.942389 6.330439 4.493305 3.781993 4.154553 4.662002 2.358579 5.693694 4.739145 5.489577 2.789626 5.008503 1.394875 7.768294 6.202248 6.533330 2.415955 6.134663 0.000000 4.964646 6.453632 6.313580 4.281295 5.116350 2.726048 4.960502 5.284414 5.066019 2.415930 5.003499 2.416049 5.910951 7.044387 6.414662 1.394768 6.044112 1.394941 6.814287 0.000000 6.214455 7.403267 4.746549 4.281193 5.063057 4.958438 2.723139 6.573857 5.058896 5.475490 2.415794 5.476035 2.416024 8.798014 7.370705 6.440305 1.394767 6.440764 1.394859 6.872364 0.000000 4.178095 2.683437 4.125176 2.196436 1.091330 2.864147 2.798498 2.171510 3.441302 4.199394 4.105711 2.686981 2.631020 4.062007 2.484062 5.152583 5.042703 4.016726 3.936279 5.079307 4.974613 0.000000 3.548100 2.643685 2.906376 2.202738 1.100926 3.553162 2.794350 2.125193 2.687862 4.637044 4.069307 3.971884 2.670955 3.989847 3.195346 5.861453 5.008615 5.350707 3.957423 6.158008 4.963544 1.761705 0.000000 3.234548 2.118114 4.493184 2.882093 2.186431 2.884006 4.330042 1.096050 3.338281 3.782739 5.338199 2.833204 4.810435 2.659158 2.700503 4.494617 6.612446 3.730853 6.194229 4.472909 6.975629 2.568296 3.054269 0.000000 2.486664 2.075828 3.418497 2.892409 2.167071 3.605616 4.293109 1.094537 2.605493 4.325300 5.289537 4.094030 4.766141 2.609102 3.338543 5.361609 6.547476 5.176795 6.132427 5.726469 6.905248 3.069281 2.439420 1.765496 0.000000 2.486341 6.059669 3.526256 2.746311 4.184349 2.171705 3.382629 4.604777 2.558972 1.083334 3.061091 3.412869 4.727920 6.801003 6.632583 2.126317 4.328891 3.872296 5.632166 3.381047 5.469360 4.770869 4.833024 4.352434 4.487351 0.000000 3.696923 6.637545 3.208123 2.741161 4.276111 2.883906 2.167194 5.329720 2.959466 2.630323 1.081488 4.007854 3.409256 7.722279 7.023873 3.677176 2.127344 4.760824 3.870138 4.625477 3.380713 4.681396 4.615572 5.415378 5.363336 2.246471 0.000000 4.628844 3.932308 5.209989 2.748228 2.621871 2.171198 3.378852 3.175342 4.166564 3.411729 4.288395 1.081372 3.640175 4.964706 3.477161 3.870110 5.265748 2.123058 4.752713 3.378179 5.461306 2.023638 3.622887 2.783250 4.090926 4.334552 4.626381 0.000000 5.000277 4.290827 3.945568 2.779727 2.391332 3.865275 2.188183 3.864898 3.890823 5.029034 3.422055 4.020400 1.080178 5.747427 4.139376 6.135542 3.867782 5.340163 2.101427 6.265681 3.363349 2.054173 2.156174 4.478181 4.447231 5.349871 4.345622 3.496763 0.000000 6.056413 2.114514 6.769055 5.959662 4.567593 6.458853 7.148503 3.361436 6.136690 7.428903 8.386547 6.244120 7.083155 1.095813 2.669099 8.162785 9.495592 7.101501 8.366859 8.015796 9.486855 4.732540 4.646923 3.682754 3.599435 7.863100 8.675317 5.737417 6.290668 0.000000 5.193265 2.133679 6.416142 5.249135 4.134865 5.366083 6.624178 2.704312 5.476923 6.199192 7.740538 5.085566 6.837185 1.096091 2.688581 6.739861 8.967270 5.732235 8.200233 6.529958 9.169224 4.334917 4.606657 2.493963 3.025044 6.724763 7.868321 4.776150 6.224716 1.777464 0.000000 4.661489 2.114498 5.627788 5.175563 4.071479 5.703696 6.525712 2.654807 4.970146 6.449195 7.621400 5.817690 6.749957 1.095794 3.362737 7.254457 8.837973 6.699259 8.098570 7.366907 9.047622 4.613192 4.180060 3.002509 2.384414 6.709846 7.737354 5.592560 6.162574 1.755676 1.777375 0.000000 5.680035 2.130553 5.679284 4.136894 2.664587 4.730121 4.737522 2.812478 5.114936 6.052663 6.079659 4.253815 4.233596 3.351220 1.094125 6.872874 6.900340 5.356941 5.345683 6.577871 6.589454 2.028710 2.826355 3.276874 3.763464 6.663877 6.698785 3.346064 3.294564 3.573376 3.750241 4.202208 0.000000 5.530845 2.139700 6.216781 4.348419 3.112752 4.402369 5.322489 2.609269 5.297048 5.605332 6.542437 3.663420 5.211822 2.807452 1.096136 6.142212 7.557556 4.441605 6.440238 5.646379 7.513456 2.612259 3.753198 2.447694 3.634436 6.367919 6.936649 2.885213 4.498825 3.224171 2.652181 3.793678 1.790218 0.000000 6.453846 2.111529 6.821278 5.420317 3.913105 5.850565 6.284630 3.352484 6.165972 7.077233 7.607434 5.293117 5.915579 2.551880 1.097309 7.766603 8.532929 6.184674 7.066314 7.375809 8.296972 3.523620 4.098867 3.636667 4.165249 7.709670 8.108972 4.465159 4.994192 2.349140 2.866067 3.582819 1.731545 1.767036 0.000000 3.205017 5.168464 1.013881 2.666189 3.239950 4.088912 2.472693 4.233331 2.120086 4.523588 2.907926 5.147879 2.941168 6.281835 5.915826 5.913120 3.666846 6.403294 3.693238 6.725680 4.004711 4.018518 2.754715 4.944750 3.960479 4.125559 3.251861 5.278708 3.350479 7.048404 6.855643 6.105629 5.541347 6.336882 6.842265 0.000000 2.542120 5.544101 1.014800 3.431928 4.055547 4.602790 3.794909 4.515240 2.086309 4.675287 3.995013 5.819881 4.544377 6.334574 6.596768 6.014767 4.918155 6.941843 5.373948 7.024430 5.536047 5.050236 3.708778 5.136292 3.850436 4.017733 3.881138 6.143252 4.894227 7.169882 6.870987 5.881551 6.481420 6.986824 7.495059 1.719473 0.000000 4.522072 7.435430 5.946344 4.653054 5.882266 3.351425 5.270373 6.059619 4.845178 2.154541 4.881191 3.875906 6.509033 7.971283 7.758263 1.086162 5.931824 3.399982 7.329846 2.153668 7.080634 6.187815 6.768352 5.401057 6.135796 2.441168 4.090463 4.956154 7.086059 9.035558 7.568836 8.011801 7.924857 7.170506 8.782314 6.517212 6.426403 0.000000 6.001513 8.381429 4.842855 4.652871 5.926507 4.959155 3.349095 7.262119 5.073031 4.912411 2.154358 5.757510 3.875930 9.639896 8.550719 5.714533 1.086081 6.455441 3.399975 6.436348 2.153742 6.071019 6.022339 7.480848 7.410122 4.642407 2.444136 6.133416 4.953634 10.485246 9.886358 9.745386 7.962320 8.545249 9.579157 4.413812 5.451701 6.053666 0.000000 5.959157 5.842576 7.064851 4.653252 4.901996 3.351361 5.270072 5.062925 5.844931 3.875881 5.727941 2.154589 5.776838 6.481885 5.339272 3.399965 6.645778 1.086206 6.687909 2.153823 7.079831 4.446305 5.969237 4.244238 5.848172 4.958398 5.743106 2.437883 5.828691 7.270485 5.913061 7.102107 5.462673 4.406796 6.156048 7.294492 7.916196 4.296492 7.256675 0.000000 6.843070 6.670203 5.324617 4.653763 4.738126 5.565730 3.349601 6.249409 5.632870 6.489571 3.875915 5.756087 2.155085 8.130956 6.401324 7.507207 3.399808 6.883049 1.086289 7.680501 2.153428 4.380245 4.419507 6.814724 6.751365 6.681355 4.956326 5.333579 2.406756 8.608806 8.621632 8.528788 5.434959 6.722469 7.146629 4.457685 6.174388 8.341955 4.296224 7.320924 0.000000 5.932191 7.361575 7.364576 5.367297 6.165594 3.812049 6.004543 6.251623 6.114432 3.400112 5.968114 3.400149 6.930816 7.849768 7.256065 2.154014 6.926911 2.154066 7.771655 1.086003 7.769834 6.078644 7.220900 5.367959 6.695536 4.271662 5.544039 4.268441 7.285581 8.797313 7.233049 8.191102 7.465724 6.403967 8.160349 7.793130 8.043873 2.480310 7.228603 2.480289 8.618106 0.000000 7.258988 8.406916 5.700663 5.367196 6.109904 6.003596 3.809142 7.631596 6.106298 6.467921 3.399924 6.468894 3.400157 9.819731 8.316701 7.362665 2.153890 7.363521 2.154032 7.771955 1.086004 5.969313 5.956556 8.045335 7.967456 6.435719 4.272077 6.427675 4.248619 10.471312 10.209973 10.082349 7.478445 8.474223 9.202333 4.911375 6.422587 7.949759 2.480305 7.949428 2.479705 8.615289 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3626350 0.2592297 0.2092450</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.91234 -9.90488 -9.90465 -9.90359 -9.90229 -9.90058 -9.90030 -9.90004 -9.89931 -9.89666 -9.89404 -9.89370 -9.89237 -9.89196 -9.89079 -9.88816 -0.96324 -0.84101 -0.82826 -0.80276 -0.78534 -0.73513 -0.69150 -0.68128 -0.67604 -0.67123 -0.63489 -0.62638 -0.58274 -0.55441 -0.55117 -0.54322 -0.54016 -0.51683 -0.50687 -0.48847 -0.47571 -0.45743 -0.42844 -0.42478 -0.41886 -0.41256 -0.40592 -0.40032 -0.39658 -0.39030 -0.38478 -0.37871 -0.37517 -0.35991 -0.35768 -0.35163 -0.34453 -0.33349 -0.32713 -0.32220 -0.31541 -0.31384 -0.31108 -0.30267 -0.30160 -0.29231 -0.28535 -0.27362 -0.23937 -0.23650 -0.22771 -0.22165 -0.21329 -0.19620 -0.15540</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.04294 -0.03915 -0.02650 -0.01816 -0.01437 0.06020 0.07192 0.08349 0.08795 0.09360 0.10639 0.10888 0.11483 0.11696 0.12665 0.13150 0.13344 0.13784 0.13916 0.14308 0.14779 0.15452 0.15571 0.15922 0.17091 0.17619 0.18156 0.18670 0.19114 0.19695 0.20367 0.20669 0.21350 0.21630 0.22254 0.22629 0.23423 0.23730 0.24957 0.25243 0.25572 0.26018 0.26306 0.27342 0.27977 0.28644 0.28809 0.29727 0.30423 0.30908 0.31753 0.32398 0.32784 0.32948 0.33816 0.34731 0.35177 0.35448 0.36165 0.36462 0.36784 0.37509 0.38031 0.38457 0.38933 0.39323 0.40242 0.40321 0.40422 0.40841 0.41465 0.42774 0.43036 0.43674 0.44556 0.45573 0.46301 0.46891 0.47104 0.48218 0.49609 0.49934 0.51940 0.52116 0.53687 0.53955 0.54695 0.55777 0.56776 0.57117 0.58119 0.59021 0.59257 0.60530 0.62144 0.63570 0.64195 0.65671 0.67315 0.67643 0.69218 0.69819 0.70097 0.72223 0.73508 0.75032 0.76148 0.76470 0.79827 0.83246 0.84901 0.85505 0.86503 0.87876 0.90350 0.91029 0.91265 0.92647 0.94680 0.95423 0.96508 0.97339 0.99281 0.99904 1.00868 1.01402 1.02661 1.03423 1.04893 1.05921 1.06980 1.08302 1.08758 1.10662 1.12300 1.13648 1.14071 1.16472 1.17831 1.19745 1.21087 1.21590 1.22709 1.25752 1.28416 1.30084 1.34085 1.36632 1.39006 1.40790 1.42593 1.44643 1.51215 1.53112 1.57263 1.63795 1.80757 22.31393 22.39722 22.50653 22.55924 22.56224 22.57230 22.57986 22.60161 22.61218 22.64553 22.66858 22.69260 22.71293 22.72099 22.72978 22.77601 22.81876 22.85042 31.48228 31.56100 41.60771</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="254">1.13244 0.85921 0.96845 0.85096 1.05080 1.13915 1.21918 0.31456 0.33745 0.34920 1.15938 0.83087 0.83462 0.72891 0.92048 1.18382 0.91911 0.06052 0.36010 0.03901 1.15912 0.83123 0.82425 0.73745 1.11649 1.03728 0.99402 0.40590 0.29603 0.21820 1.17434 0.81364 0.71015 0.69373 0.86366 0.87697 0.84617 0.00227 -0.01451 0.06665 1.17426 0.81399 0.71847 0.70424 0.85850 0.89664 0.91409 0.07232 0.19772 0.17817 1.17431 0.81375 0.75312 0.37394 0.81338 0.89373 0.92297 0.13741 -0.16305 -0.21005 1.17432 0.81370 0.75180 0.36864 0.90855 0.86934 0.85210 -0.12725 -0.01111 0.00630 1.17427 0.81406 0.72774 0.66689 0.83722 0.88768 0.93166 0.04176 0.16209 0.20699 1.17454 0.81388 0.78786 0.27525 0.77539 0.79944 0.90793 0.10598 0.07769 0.13730 1.17429 0.81394 0.75312 0.52252 0.80085 0.93673 0.92471 0.25091 -0.00205 0.19201 1.17428 0.81393 0.75240 0.51209 0.93430 0.87532 0.85496 -0.00413 0.19775 0.21891 1.17427 0.81395 0.74947 0.53265 0.80374 0.94179 0.92157 0.23019 0.10183 0.15508 1.17427 0.81395 0.74873 0.53554 0.94988 0.87442 0.84453 0.08708 0.18621 0.18311 1.17425 0.81427 0.73609 0.67360 0.82077 0.93849 0.93947 0.11507 0.20979 0.22202 1.17424 0.81428 0.73455 0.68914 0.95229 0.94083 0.80893 0.23494 0.22783 0.09231 1.17437 0.81405 0.75359 0.53226 0.78390 0.94089 0.90315 0.21364 0.10614 0.07441 1.17438 0.81406 0.75468 0.52675 0.94409 0.85409 0.82762 0.11984 0.11877 0.14031 1.17437 0.81407 0.75384 0.52251 0.78590 0.92785 0.91320 0.23126 -0.01487 0.16086 1.17437 0.81402 0.75303 0.53307 0.92886 0.86429 0.83217 -0.02149 0.19385 0.21461 1.17437 0.81412 0.75469 0.52022 0.78975 0.94212 0.89709 0.20200 0.13358 0.02367 1.17437 0.81411 0.75475 0.52418 0.94164 0.85632 0.83122 0.11664 0.09504 0.13756 0.52424 0.25160 0.51502 0.24586 0.51995 0.26341 0.51995 0.21176 0.52150 0.22600 0.52166 0.23390 0.52363 0.23345 0.52394 0.20188 0.51745 0.25763 0.51829 0.28760 0.51688 0.24918 0.52043 0.24646 0.51762 0.28282 0.51665 0.25970 0.49257 0.17023 0.49266 0.18596 0.52187 0.24779 0.52124 0.24555 0.52192 0.25056 0.52171 0.24601 0.52093 0.24845 0.52046 0.24597</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9458 1.8250 -1.3313</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9815</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.0507 -119.3954 -121.8257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5755 10.3169 2.4065</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7066 0.3618 -2.0684 2.5755 10.3169 2.4065</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.7894 -47.3353 8.8789 33.1973 7.3101 -3.7968 20.7707 19.5316 2.2743 -13.0323</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3850.3565 -2506.7766 -1285.2792 27.1101 -43.9704 97.9322 13.2155 36.3634 92.8495 -1180.7719 -913.6654 -576.4672 -46.0811 12.6367 26.0954</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="-0.921241"
                                 y3="0.268446"
                                 z3="2.69928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.550393"
                                 y3="1.495392"
                                 z3="-0.423332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.074954"
                                 y3="1.397032"
                                 z3="2.511499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.118588"
                                 y3="0.349983"
                                 z3="0.433678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.085766"
                                 y3="1.138157"
                                 z3="-0.21722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.044582"
                                 y3="-1.163481"
                                 z3="0.118124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.471849"
                                 y3="0.844321"
                                 z3="-0.145237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.493195"
                                 y3="0.586153"
                                 z3="0.09268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.051077"
                                 y3="0.644278"
                                 z3="1.973165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.317908"
                                 y3="-2.15646"
                                 z3="1.090824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.636799"
                                 y3="0.041757"
                                 z3="0.012212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0785"
                                 y3="-1.56839"
                                 z3="-1.239485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.616407"
                                 y3="2.105412"
                                 z3="-0.781775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.85297"
                                 y3="1.242998"
                                 z3="0.227786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.671791"
                                 y3="1.472503"
                                 z3="-1.895485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.456449"
                                 y3="-3.514262"
                                 z3="0.715687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.894436"
                                 y3="0.477451"
                                 z3="-0.455495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.067862"
                                 y3="-2.918993"
                                 z3="-1.615525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.875561"
                                 y3="2.543559"
                                 z3="-1.255687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.335656"
                                 y3="-3.904114"
                                 z3="-0.635632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.021192"
                                 y3="1.733834"
                                 z3="-1.094796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.916028"
                                 y3="1.139996"
                                 z3="-1.311313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.070709"
                                 y3="2.192201"
                                 z3="0.119183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.599991"
                                 y3="-0.445335"
                                 z3="-0.325427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.607324"
                                 y3="0.50661"
                                 z3="1.186542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.450558"
                                 y3="-1.870962"
                                 z3="2.137281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.548214"
                                 y3="-0.939237"
                                 z3="0.492348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.30656"
                                 y3="-0.819656"
                                 z3="-2.00762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.747928"
                                 y3="2.756353"
                                 z3="-0.916895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.591433"
                                 y3="1.990999"
                                 z3="-0.114744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.268933"
                                 y3="0.225308"
                                 z3="0.012547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.745259"
                                 y3="1.342356"
                                 z3="1.322055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.722575"
                                 y3="1.779794"
                                 z3="-2.367494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.945834"
                                 y3="0.462522"
                                 z3="-2.297724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.450133"
                                 y3="2.189725"
                                 z3="-2.213127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.876966"
                                 y3="1.694342"
                                 z3="1.957947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.014924"
                                 y3="1.640324"
                                 z3="3.500348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.666753"
                                 y3="-4.265139"
                                 z3="1.48604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.773715"
                                 y3="-0.163385"
                                 z3="-0.324794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.031319"
                                 y3="-3.203598"
                                 z3="-2.669352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.957871"
                                 y3="3.518651"
                                 z3="-1.749235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.446898"
                                 y3="-4.955805"
                                 z3="-0.922797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.995784"
                                 y3="2.072259"
                                 z3="-1.463634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.2053999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,20,21,16,18,17,19,10,12,11,13,5,8,6,7,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:43O1NNCCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s1s3s4;s6;s7;s6;s7;s2;s2;s10;s11;s12;s13;s16s18;s17s19;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.262457 0.000000 2.300818 5.478754 0.000000 2.494162 3.938001 2.515609 0.000000 3.047858 2.498897 3.490220 1.579669 0.000000 3.079174 4.433226 3.679380 1.554598 2.548345 0.000000 3.761620 5.071898 2.742492 1.552684 2.575445 2.529860 0.000000 3.060447 1.486826 4.386330 2.644516 1.543244 3.009580 3.980556 0.000000 1.270391 4.408875 1.380133 1.568817 2.516767 2.591972 2.558562 3.164320 0.000000 2.971752 5.106629 4.072553 2.627666 3.626995 1.416637 3.706179 3.640068 2.959529 0.000000 4.464457 6.370566 3.243851 2.571775 3.887445 2.941704 1.423379 5.159427 3.300656 3.837429 0.000000 4.459519 4.818893 4.884314 2.545827 3.118644 1.422041 2.993321 3.609755 3.900996 2.435838 3.271729 0.000000 4.683145 5.215019 3.411836 2.608125 2.925071 3.775496 1.420010 4.467846 3.489250 5.041008 2.435219 4.008924 0.000000 4.745158 1.477959 6.354475 5.055319 3.794845 5.378082 6.348340 2.453209 5.239703 5.733057 7.588550 5.863120 6.604226 0.000000 5.488820 1.477328 6.477561 4.588249 3.100949 4.915250 5.469462 2.475380 5.432509 5.773729 6.744231 4.872581 5.441136 2.440520 0.000000 4.296458 5.997207 5.448940 3.916962 4.786581 2.460261 4.843219 4.620593 4.374047 1.415467 4.765326 2.809855 6.174128 6.496073 6.482628 0.000000 5.760819 7.514168 4.195016 3.881225 5.029486 4.305527 2.469773 6.412031 4.549465 5.203118 1.410755 4.400168 2.818889 8.807386 7.766048 6.019605 0.000000 5.431902 5.747708 6.080003 3.862668 4.410426 2.467368 4.323770 4.591978 5.058631 2.822818 4.327905 1.409595 5.364378 6.604334 5.687875 2.437190 5.346149 0.000000 5.935790 6.563868 4.329942 3.907253 4.329628 4.914951 2.467978 5.871377 4.691531 6.147726 2.814886 4.973121 1.414933 7.976362 6.665158 7.189284 2.438691 6.215521 0.000000 5.373528 6.287629 6.324271 4.409888 5.114904 2.857261 5.104429 5.034672 5.257685 2.456676 4.982478 2.447810 6.320310 6.902491 6.451748 1.411608 6.092967 1.415050 7.229721 0.000000 6.400783 7.605040 4.668953 4.413796 5.215937 5.137717 2.862175 6.720455 5.134329 6.224076 2.450538 5.144943 2.453375 8.985594 7.738953 7.132295 1.415370 6.216135 1.412095 7.139987 0.000000 4.104202 2.802623 4.317866 2.177049 1.107182 2.847581 2.673783 2.182978 3.459598 4.122455 3.947205 2.886104 2.761461 4.228350 2.836556 5.097260 4.930716 4.157803 4.043418 5.122151 4.977517 0.000000 3.221812 2.632242 3.310489 2.215197 1.106526 3.509065 2.889861 2.145590 2.663027 4.519032 4.287361 4.160372 2.835462 3.901061 3.367860 5.770342 5.284249 5.489919 4.193658 6.186688 5.254646 1.782520 0.000000 3.532213 2.163162 4.994765 2.932481 2.193635 2.691206 4.274993 1.118117 3.674090 3.184591 5.270221 3.044843 4.948997 2.869220 2.700359 3.885486 6.560948 3.767628 6.307182 4.145672 7.012901 2.514155 3.081067 0.000000 2.277712 2.111579 4.013419 2.832301 2.164379 3.240119 4.304339 1.102673 2.775756 3.513194 5.394068 4.171916 4.926494 2.550374 3.400726 4.584254 6.705969 5.102471 6.338428 5.285384 7.116728 3.082359 2.518265 1.786702 0.000000 2.261515 5.243859 3.625881 2.856359 3.873237 2.177691 4.034637 3.793438 2.570020 1.092784 4.207873 3.431326 5.348344 5.720502 6.149659 2.172878 5.578217 3.915147 6.485622 3.440342 6.590708 4.601666 4.578930 3.566147 3.347894 0.000000 4.285576 6.630151 3.421348 2.751111 4.245570 2.629243 2.178567 5.282268 3.306967 3.170877 1.095777 3.081325 3.429511 7.720729 7.085669 3.963412 2.172033 3.899541 3.910581 4.287137 3.440058 4.424633 4.800183 5.236097 5.399255 3.544933 0.000000 4.984613 4.769225 5.091814 2.713544 2.996187 2.181812 2.755936 3.771762 4.249120 3.431816 3.201838 1.096652 3.431387 5.989352 4.592804 3.906339 4.118790 2.168213 4.298416 3.436376 4.599136 2.412426 3.935916 3.379043 4.522430 4.342658 3.359933 0.000000 4.696011 4.506572 3.702510 2.830323 2.543725 4.130912 2.185265 4.029129 3.646766 5.413194 3.435128 4.388120 1.093726 5.913594 4.705298 6.590634 3.912390 5.776084 2.164921 6.753894 3.433869 2.353067 2.167755 4.670032 4.554503 5.672424 4.345616 3.764615 0.000000 5.718095 2.122898 7.189622 5.966409 4.586815 6.385337 7.155820 3.408181 6.165301 6.816516 8.456919 6.788404 7.239542 1.105514 2.669251 7.574007 9.611902 7.541234 8.561370 7.914979 9.665878 4.900550 4.531242 3.863785 3.577941 6.812852 8.672295 6.802139 6.435581 0.000000 5.111048 2.180936 6.918279 5.405393 4.287770 5.406822 6.770983 2.800241 5.685249 5.598942 7.907863 5.777540 7.181479 1.120288 2.783334 6.135046 9.178778 6.291930 8.562446 6.466026 9.476723 4.640801 4.637362 2.772587 2.922594 5.667942 7.917964 6.021557 6.593380 1.799410 0.000000 4.203944 2.120731 5.940761 5.042919 3.975293 5.461231 6.407295 2.674883 4.890409 5.647710 7.609339 6.188908 6.743823 1.104037 3.394383 6.507559 8.862961 6.976140 8.134159 7.127594 9.101929 4.651730 3.958719 3.242254 2.299479 5.425354 7.686926 6.425101 6.098146 1.789173 1.799122 0.000000 5.585800 2.132119 6.194537 4.238292 2.777502 4.691781 4.838050 2.744057 5.274832 5.765109 6.116098 4.508742 4.631122 3.400326 1.103735 6.532102 7.009755 5.448996 5.758348 6.403401 6.862963 2.188257 3.013685 3.022625 3.776963 6.227605 6.584302 4.007781 3.886167 3.653743 3.816407 4.230293 0.000000 5.844303 2.176359 7.015001 4.898239 3.600690 4.868262 5.842111 2.799907 5.852249 5.612769 6.988842 4.630306 5.994640 2.794681 1.121141 6.088618 8.053811 5.190252 7.207495 5.904528 8.157008 3.257561 4.135163 2.554497 3.732783 6.109940 7.205698 4.450955 5.403679 3.132035 2.672867 3.809986 1.799010 0.000000 6.346348 2.120141 7.312800 5.591372 4.050729 6.007296 6.415307 3.423127 6.338323 6.846949 7.732433 5.964891 6.233682 2.648892 1.105043 7.554001 8.697873 6.757250 7.396465 7.520126 8.556978 3.795405 4.106116 3.732289 4.217413 7.170204 8.129383 5.632472 5.387126 2.396929 3.079447 3.647280 1.782227 1.801306 0.000000 3.226874 5.930118 1.018841 2.687488 3.717321 3.904414 2.304352 4.879100 2.106357 4.516421 2.663507 4.909528 2.782615 6.963419 6.759206 5.841027 3.372789 6.151010 3.470706 6.554774 3.730751 4.335456 3.509659 5.462157 4.702619 4.261564 3.087765 4.950968 3.266084 7.756355 7.550266 6.661991 6.314469 7.316633 7.594436 0.000000 2.504495 6.021494 1.020106 3.445702 4.299463 4.519216 3.759347 5.003036 2.062376 4.690183 4.165692 5.799892 4.349099 6.730505 7.149019 6.040615 5.029170 6.937719 5.186296 7.047779 5.491971 5.208741 4.010824 5.661637 4.445186 4.041623 4.248903 6.073795 4.563862 7.538953 7.324880 6.165505 6.958441 7.721008 7.925433 1.767777 0.000000 4.700012 6.718988 6.012096 4.798290 5.680870 3.446531 5.774190 5.367717 4.985474 2.173572 5.624499 3.905937 7.137207 7.031870 7.306539 1.096124 6.860479 3.433727 8.150057 2.177488 8.038982 6.091207 6.612769 4.648627 5.159953 2.490570 4.731285 5.002435 7.554917 8.121223 6.596617 6.935785 7.457703 6.886220 8.346441 6.496816 6.462195 0.000000 6.462509 8.488346 4.915312 4.744368 6.003258 4.940886 3.456881 7.317381 5.313779 5.648092 2.173031 4.985553 3.914699 9.744553 8.744700 6.298062 1.095849 5.718412 3.434690 6.339980 2.181429 5.919898 6.316897 7.379095 7.563912 6.022513 2.494498 4.818513 5.008234 10.588757 10.055827 9.777026 8.008928 8.961849 9.704757 4.129553 5.658054 7.049978 0.000000 6.464106 6.320900 7.006867 4.718511 5.109958 3.455120 4.983164 5.325806 6.029884 3.918849 4.950923 2.172706 5.853293 7.212621 6.014800 3.434081 5.777106 1.096078 6.566428 2.182066 6.540378 4.648499 6.172927 4.475019 5.966239 5.011171 4.632325 2.489343 6.253451 8.070019 6.858764 7.707965 5.701688 5.421835 7.027054 6.986281 7.905457 4.345279 6.101653 0.000000 6.737999 6.943277 5.118642 4.781955 4.936074 5.867207 3.454434 6.458043 5.528810 7.141677 3.910828 5.867590 2.175488 8.372362 6.939779 8.197273 3.435086 7.114507 1.095979 8.196638 2.178191 4.566932 4.634643 6.973539 6.975856 7.467953 5.006524 5.090886 2.481479 8.837187 9.034948 8.573640 5.972716 7.569802 7.540542 4.270791 5.904344 9.175636 4.345539 7.389178 0.000000 6.374734 7.176287 7.380309 5.505560 6.167850 3.953112 6.158543 5.994317 6.324200 3.450744 5.946348 3.442517 7.357847 7.691714 7.257355 2.182376 6.970354 2.184524 8.209142 1.095852 8.046409 6.126159 7.250438 5.033588 6.241373 4.345152 5.206357 4.341921 7.804167 8.682009 7.139385 7.948718 7.254940 6.594790 8.291529 7.610748 8.075274 2.515521 7.111941 2.519797 9.170162 0.000000 7.456191 8.628566 5.624102 5.509362 6.277846 6.194939 3.957792 7.792011 6.188768 7.255525 3.444687 6.122438 3.447640 10.027289 8.699026 8.104659 2.184657 7.111693 2.181905 8.051514 1.095628 5.986805 6.270728 8.082673 8.202557 7.627465 4.345754 5.536055 4.337187 10.673110 10.533506 10.157793 7.776603 9.123568 9.476333 4.645112 6.377690 8.995972 2.518805 7.344000 2.515294 8.905559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3548737 0.2456646 0.2004666</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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 13150 LenP2D= 42047.</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= 254 RedAO= T EigKep= 6.38D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43.</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">-882.204157936317</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.239714411481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035556475164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.475457612409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235743200928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.393045273472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.082412338937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.505627172134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.112581898662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.610931577829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105304405695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613124714565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002193136736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613425596075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300881510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613481777770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056181695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613486059767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004281997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613657355144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171295377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613657535523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613657381403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000154120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613658048078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000666676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613658094294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613658096052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613658096290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613658096315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.613658096327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-882.613658096</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">8.795187908458e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.452290340103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.990999797131e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215740 IEndB=      215740 NGot=  4160749568 MDV=  3636123524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3636123524 LenY=  3636058567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.65549571e-01 7.18016039e-01 -5.23777286e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026829106 -0.027810573 0.027605611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002938764 0.009009620 -0.004652537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003832060 0.008110427 0.003090435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004424762 0.006341316 -0.001968213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002453005 -0.008665480 0.015122002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004054165 0.077933234 0.026073564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078831924 -0.019562072 0.021784886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013785541 0.006363103 0.004896903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026137590 0.022891591 -0.024780624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011603329 -0.037114741 0.013812041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041564593 -0.007031327 0.007830063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009729072 -0.020964663 -0.029710364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020147918 0.030163400 -0.026915305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000366 0.008729199 0.004996442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007162544 0.014873860 -0.007677992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005347564 -0.010606804 0.007380234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011512085 -0.007070893 0.005815005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003921842 -0.005412576 -0.013328300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007187223 0.010109359 -0.009597362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001904298 -0.013601227 -0.003852700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012562533 0.006109795 -0.006281334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000883806 -0.001911068 -0.005800391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002001919 0.003567678 0.000023144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001365854 -0.014450795 -0.002845152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132710 -0.001375514 0.006059554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779211 0.005812448 0.005150860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005791876 -0.006008990 0.003389190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001922499 0.009102481 -0.000782372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009711900 -0.001654023 0.002180563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003147020 0.003726901 -0.003894259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006170536 -0.013504367 -0.002311792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759627 -0.000888219 0.006119945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006992610 0.000199243 -0.001163626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763941 -0.013887604 -0.005740782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006151501 0.001931103 0.000043548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003731299 -0.001445381 -0.006816492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005342456 -0.002350842 0.005194175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001831085 -0.005176911 0.004024670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006008795 -0.002817566 0.002016566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002512157 -0.002255829 -0.006139821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001123346 0.005163378 -0.004446722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000851758 -0.006650284 -0.001765355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006181031 0.002079613 -0.002137909</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078831924</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015041540</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">-882.648406236762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648431423392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025186630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648430974375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000449017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648431629170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648431652402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648431657287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648431657815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648431657836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648431657830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-882.648431658</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">8.780382848216e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.391378698347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.961469613729e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215740 IEndB=      215740 NGot=  4160749568 MDV=  3636123524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3636123524 LenY=  3636058567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="254">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116986 22.045074 22.050131 15.957102 15.957076 15.954506 15.955219 15.955010 15.955893 15.955799 15.954233 15.954077 15.955458 15.955970 15.955711 15.954169 15.957632 15.957283 15.957719 15.956202 15.954046 2.468465 2.104898 1.738315 1.496565 1.490246 1.484110 1.581593 1.607257 1.600096 1.579729 1.576166 1.416462 1.435737 1.551944 1.493065 1.524889 1.513187 1.511171 1.383907 1.302291 1.041365 1.122776 1.341414 1.259645 1.198039 1.205045 1.281109 1.295217 1.453317 1.149225 1.257803 1.292289 1.222185 1.575877 1.277446 1.555803 1.065157 1.179403 1.420409 1.268764 1.150729 1.248444 1.321049 1.291640 1.368743 1.460585 1.281667 1.452505 1.259439 1.248374 1.871903 1.177395 1.332219 2.154543 1.662232 1.435313 1.381481 1.468579 1.574137 1.939534 1.390822 1.457062 1.243944 1.252454 1.315368 1.567185 1.242509 1.242529 1.343076 1.186123 1.178995 1.184748 1.187722 1.251796 1.175033 1.257207 1.238487 1.383767 1.256840 1.318334 1.249462 1.454996 1.392506 1.229978 1.327370 1.423797 1.312918 1.622127 1.244737 1.319296 1.382759 1.100601 1.150410 1.366359 1.329136 1.208680 1.354229 1.373933 1.383281 1.563504 1.456092 1.394797 1.664928 1.675301 1.372023 1.524743 1.646565 1.390330 1.330123 1.465291 1.633924 1.511879 1.910704 1.459510 1.971696 1.665133 1.968147 1.659335 1.760577 1.708231 2.221968 2.018316 1.811497 1.895165 1.906601 1.750304 1.807623 1.958896 1.960474 1.971922 2.011664 2.416480 2.018762 2.205196 2.094009 1.930718 2.226734 2.276933 2.260159 2.195555 2.393621 2.141637 1.946531 1.941961 2.225407 2.102612 1.862371 2.310009 2.169756 2.313365 2.556794 2.848912 1.931037 2.719643 2.139639 1.828978 2.175522 1.992879 2.188948 2.796280 2.598235 2.625949 2.372798 2.491584 2.616030 2.761470 2.716937 2.716109 2.896709 2.835560 2.897735 2.904372 2.953503 2.878035 3.014517 2.789960 2.711291 2.849426 2.881290 2.813548 2.813798 2.865564 2.951203 2.775382 2.811526 2.976195 2.774373 2.899945 2.914936 2.759361 2.713871 2.574030 2.691327 2.611821 2.814688 2.627993 2.570014 2.609298 2.730293 2.641712 2.786571 2.919965 2.877797 3.040888 3.242410 3.446217 2.848948 3.524531 3.217863 3.005277 3.312939 5.235472 57.407368 57.405340 57.397813 57.392271 57.403689 57.406772 57.406350 57.406011 57.397512 57.408463 57.400526 57.397191 57.396985 57.398596 57.392807 57.397888 57.384353 57.382837 80.073650 80.071369 105.842012</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.780382848216D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6578S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 01:54:57 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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.221413 -0.036809 -0.619974 -0.033063 -0.528403 0.490487 0.393605 -0.450367 0.144741 -0.367022 -0.329806 -0.424540 -0.397715 -0.643830 -0.669343 -0.296415 -0.274577 -0.268984 -0.286797 -0.251612 -0.245815 0.224167 0.239118 0.216639 0.268291 0.252507 0.244440 0.242919 0.274179 0.224911 0.194105 0.233941 0.233102 0.199559 0.223648 0.337198 0.321387 0.230333 0.233209 0.227525 0.232278 0.230623 0.233573</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="254">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</array>
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13250 0.85919 0.96809 0.87245 1.08214 1.09863 1.20309 0.31009 0.39443 0.36694 1.15941 0.83092 0.83188 0.73789 0.91625 1.17841 0.91051 0.08760 0.38270 0.04335 1.15914 0.83122 0.82687 0.74042 1.02786 1.10812 1.00310 0.26035 0.42366 0.23470 1.17434 0.81366 0.71305 0.67732 0.86835 0.87178 0.84726 -0.01339 -0.00604 0.02725 1.17431 0.81404 0.72311 0.67370 0.85183 0.89800 0.90169 0.05567 0.18540 0.18170 1.17441 0.81387 0.74881 0.46282 0.77718 0.87903 0.91722 0.23003 -0.13690 -0.21472 1.17441 0.81381 0.74624 0.48163 0.89027 0.88779 0.79669 -0.10352 -0.10285 0.15003 1.17432 0.81409 0.72499 0.68105 0.81798 0.86619 0.94945 0.02953 0.14441 0.21610 1.17460 0.81388 0.78989 0.27974 0.80624 0.75419 0.89452 0.03972 0.14277 0.13094 1.17438 0.81398 0.75101 0.57915 0.75531 0.91017 0.95177 0.22266 0.00984 0.22765 1.17438 0.81398 0.75200 0.54280 0.91007 0.91114 0.79329 0.00469 0.21775 0.23249 1.17437 0.81400 0.75080 0.53985 0.77183 0.92803 0.91925 0.22805 0.08155 0.15131 1.17437 0.81399 0.74936 0.56335 0.93275 0.89441 0.79046 0.10340 0.15959 0.20705 1.17431 0.81431 0.73456 0.68343 0.82464 0.92854 0.91778 0.12462 0.21433 0.20522 1.17430 0.81432 0.73367 0.69024 0.94331 0.93222 0.79837 0.22322 0.22075 0.09285 1.17441 0.81411 0.75376 0.53676 0.75777 0.92377 0.92238 0.25209 0.08073 0.02633 1.17441 0.81411 0.75406 0.53858 0.92836 0.89108 0.78618 0.10946 0.06329 0.18218 1.17441 0.81412 0.75312 0.54138 0.76056 0.91404 0.93291 0.24265 -0.01024 0.13174 1.17441 0.81409 0.75278 0.54340 0.90826 0.90500 0.79168 -0.02330 0.15247 0.23137 1.17442 0.81416 0.75416 0.54287 0.76068 0.93170 0.91111 0.24092 0.12722 -0.00814 1.17442 0.81414 0.75464 0.54655 0.92906 0.88369 0.78967 0.11362 0.03404 0.20610 0.51603 0.26554 0.51247 0.26250 0.51121 0.28720 0.51057 0.21015 0.51211 0.21095 0.51444 0.22074 0.51673 0.24240 0.51803 0.22314 0.51369 0.27147 0.50923 0.30490 0.51363 0.25192 0.51631 0.26143 0.50796 0.30479 0.51346 0.26880 0.48594 0.16221 0.48831 0.18402 0.51621 0.25984 0.51569 0.25419 0.51654 0.25982 0.51587 0.25588 0.51608 0.25766 0.51550 0.25367</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.287546 -0.078918 -0.615431 0.026433 -0.459459 0.348247 0.265501 -0.418099 0.173496 -0.395919 -0.352603 -0.359054 -0.388735 -0.621754 -0.623246 -0.242107 -0.241715 -0.254689 -0.250163 -0.249104 -0.245930 0.218436 0.225021 0.201592 0.279279 0.276939 0.264823 0.240871 0.258831 0.214843 0.185870 0.234450 0.222263 0.187252 0.217745 0.351854 0.327674 0.223944 0.230122 0.223648 0.228253 0.226258 0.230828</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.13691421e+00 3.36222428e-01 -5.28424376e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8897 0.8546 -1.3431</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2992</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.1701 -117.9553 -123.4211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9976 6.6452 0.7453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6787 1.8935 -3.5723 5.9976 6.6452 0.7453</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.0323 -57.4395 10.1170 25.9563 7.2092 -7.5254 29.0078 -0.4221 -0.8730 3.7346</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4081.4350 -2532.0168 -1333.0889 -90.8399 0.3452 22.3650 4.1666 127.8211 97.4045 -1206.8688 -971.6694 -595.6886 -39.8198 -3.5970 3.9550</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-882.6484317</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.929E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.869E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.2481014,1.4077951,-2.6558965,4.4590811,4.9405768,0.5541314</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H22N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1369142 0.3362224 -0.5284244</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.92124121"
                        y3="0.26844592"
                        z3="2.69927951">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000033405 -0.000018433 0.000028666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029050 0.000013158 0.000012792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008271 -0.000037312 -0.000009064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000035104 -0.000056036 0.000044280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020009 0.000021589 -0.000033364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012613 0.000015642 0.000028753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026816 -0.000062358 -0.000014026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000026826 -0.000034520 -0.000010761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007899 0.000095699 -0.000076441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004360 0.000022820 -0.000022523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004578 -0.000010980 -0.000012706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003110 -0.000001094 -0.000011113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012420 0.000020278 0.000006033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001850 -0.000012011 0.000000877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015906 0.000003901 -0.000010500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000223 -0.000017483 0.000006144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001964 -0.000007236 0.000010884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006445 0.000010112 -0.000006262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018085 0.000013029 -0.000007258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006106 0.000002416 0.000009102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010732 0.000010789 -0.000002024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000021901 -0.000001866 0.000016837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006578 0.000013940 0.000010582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009809 0.000013924 0.000006025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011810 0.000001305 0.000022699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010483 -0.000021617 0.000001097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003279 0.000010099 0.000006973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010834 -0.000000167 0.000002725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001063 -0.000003966 -0.000010666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001217 0.000000583 -0.000006121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000153 0.000006009 -0.000003916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004149 0.000002167 -0.000002757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001867 -0.000006588 0.000006348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006349 -0.000000419 -0.000003839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001076 -0.000001557 0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006080 0.000010206 0.000020687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008275 0.000012415 0.000000472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000308 0.000003745 -0.000001154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000422 0.000002979 -0.000004672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003077 -0.000004835 0.000005098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000453 -0.000002459 0.000001819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000009362 -0.000001543 -0.000001754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000005371 -0.000004324 0.000001464</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.5503933"
                        y3="1.49539209"
                        z3="-0.42333199"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.07495364"
                        y3="1.3970323"
                        z3="2.51149875"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11858779"
                        y3="0.34998342"
                        z3="0.43367772"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.08576643"
                        y3="1.13815748"
                        z3="-0.21722015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.04458218"
                        y3="-1.16348141"
                        z3="0.11812384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47184907"
                        y3="0.84432068"
                        z3="-0.14523712"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49319501"
                        y3="0.58615336"
                        z3="0.09268015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05107654"
                        y3="0.64427809"
                        z3="1.9731646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.31790791"
                        y3="-2.15646046"
                        z3="1.09082384"/>
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                        id="a11"
                        x3="2.63679935"
                        y3="0.04175708"
                        z3="0.01221159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.07849975"
                        y3="-1.56838955"
                        z3="-1.23948477"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.61640655"
                        y3="2.10541227"
                        z3="-0.78177533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.85297"
                        y3="1.24299767"
                        z3="0.22778648"/>
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                        id="a15"
                        x3="-3.67179131"
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                        z3="-1.89548536"/>
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                        x3="-0.4564492"
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                        z3="0.71568682"/>
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                        x3="3.8944361"
                        y3="0.47745138"
                        z3="-0.45549467"/>
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                        x3="-0.06786199"
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                        z3="-1.61552504"/>
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                        z3="-1.25568682"/>
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                  <atom elementType="C"
                        id="a21"
                        x3="4.02119241"
                        y3="1.73383417"
                        z3="-1.094796"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.91602825"
                        y3="1.13999597"
                        z3="-1.31131274"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0707088"
                        y3="2.19220053"
                        z3="0.11918275"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.59999127"
                        y3="-0.44533468"
                        z3="-0.32542661"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.60732388"
                        y3="0.50661048"
                        z3="1.18654241"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.45055847"
                        y3="-1.87096206"
                        z3="2.13728061"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.54821378"
                        y3="-0.93923689"
                        z3="0.49234782"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.30656046"
                        y3="-0.81965572"
                        z3="-2.0076199"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.74792794"
                        y3="2.75635262"
                        z3="-0.91689453"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.59143305"
                        y3="1.99099939"
                        z3="-0.11474394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.2689328"
                        y3="0.22530784"
                        z3="0.01254742"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.74525949"
                        y3="1.34235645"
                        z3="1.3220551"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.7225746"
                        y3="1.77979395"
                        z3="-2.36749369"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.945834"
                        y3="0.46252225"
                        z3="-2.2977243"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.45013349"
                        y3="2.18972484"
                        z3="-2.21312748"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.87696631"
                        y3="1.69434203"
                        z3="1.95794695"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.01492368"
                        y3="1.64032373"
                        z3="3.50034758"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.66675287"
                        y3="-4.26513949"
                        z3="1.48603953"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.7737147"
                        y3="-0.16338486"
                        z3="-0.32479358"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.03131909"
                        y3="-3.20359785"
                        z3="-2.66935169"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.95787112"
                        y3="3.51865102"
                        z3="-1.74923517"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.44689794"
                        y3="-4.95580534"
                        z3="-0.92279652"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.99578382"
                        y3="2.07225925"
                        z3="-1.46363443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.2053999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,20,21,16,18,17,19,10,12,11,13,5,8,6,7,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:43O1NNCCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s1s3s4;s6;s7;s6;s7;s2;s2;s10;s11;s12;s13;s16s18;s17s19;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s16;s17;s18;s19;s20;s21;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000039467</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22N2O)]</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="-0.92124"
                        y3="0.26845"
                        z3="2.69928"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.55039"
                        y3="1.49539"
                        z3="-0.42333"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.07495"
                        y3="1.39703"
                        z3="2.5115"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11859"
                        y3="0.34998"
                        z3="0.43368"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.08577"
                        y3="1.13816"
                        z3="-0.21722"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.04458"
                        y3="-1.16348"
                        z3="0.11812"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47185"
                        y3="0.84432"
                        z3="-0.14524"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4932"
                        y3="0.58615"
                        z3="0.09268"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05108"
                        y3="0.64428"
                        z3="1.97317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.31791"
                        y3="-2.15646"
                        z3="1.09082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6368"
                        y3="0.04176"
                        z3="0.01221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0785"
                        y3="-1.56839"
                        z3="-1.23949"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.61641"
                        y3="2.10541"
                        z3="-0.78178"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.85297"
                        y3="1.2430"
                        z3="0.22779"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.67179"
                        y3="1.4725"
                        z3="-1.89549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.45645"
                        y3="-3.51426"
                        z3="0.71569"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.89444"
                        y3="0.47745"
                        z3="-0.4555"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.06786"
                        y3="-2.91899"
                        z3="-1.61553"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.87556"
                        y3="2.54356"
                        z3="-1.25569"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.33566"
                        y3="-3.90411"
                        z3="-0.63563"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.02119"
                        y3="1.73383"
                        z3="-1.0948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.91603"
                        y3="1.1400"
                        z3="-1.31131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.07071"
                        y3="2.1922"
                        z3="0.11918"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.59999"
                        y3="-0.44534"
                        z3="-0.32543"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.60732"
                        y3="0.50661"
                        z3="1.18654"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.45056"
                        y3="-1.87096"
                        z3="2.13728"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.54821"
                        y3="-0.93924"
                        z3="0.49235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.30656"
                        y3="-0.81966"
                        z3="-2.00762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.74793"
                        y3="2.75635"
                        z3="-0.9169"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.59143"
                        y3="1.9910"
                        z3="-0.11474"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.26893"
                        y3="0.22531"
                        z3="0.01255"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.74526"
                        y3="1.34236"
                        z3="1.32206"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.72258"
                        y3="1.77979"
                        z3="-2.36749"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.94583"
                        y3="0.46252"
                        z3="-2.29772"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.45013"
                        y3="2.18973"
                        z3="-2.21313"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.87697"
                        y3="1.69434"
                        z3="1.95795"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.01492"
                        y3="1.64032"
                        z3="3.50035"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.66675"
                        y3="-4.26514"
                        z3="1.48604"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.77372"
                        y3="-0.16339"
                        z3="-0.32479"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.03132"
                        y3="-3.2036"
                        z3="-2.66935"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.95787"
                        y3="3.51865"
                        z3="-1.74924"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.4469"
                        y3="-4.95581"
                        z3="-0.9228"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.99578"
                        y3="2.07226"
                        z3="-1.46363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.2053999999998</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/C18H22N2O/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,20,21,16,18,17,19,10,12,11,13,5,8,6,7,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:43O1NNCCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s1s3s4;s6;s7;s6;s7;s2;s2;s10;s11;s12;s13;s16s18;s17s19;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s16;s17;s18;s19;s20;s21;/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-26242.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=000039467-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000039467</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="43">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000214 0.000057 0.117640 0.026326</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">-4.869420e-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">1669.2223866491</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-0.921241"
                                 y3="0.268446"
                                 z3="2.69928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.550393"
                                 y3="1.495392"
                                 z3="-0.423332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.074954"
                                 y3="1.397032"
                                 z3="2.511499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.118588"
                                 y3="0.349983"
                                 z3="0.433678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.085766"
                                 y3="1.138157"
                                 z3="-0.21722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.044582"
                                 y3="-1.163481"
                                 z3="0.118124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.471849"
                                 y3="0.844321"
                                 z3="-0.145237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.493195"
                                 y3="0.586153"
                                 z3="0.09268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.051077"
                                 y3="0.644278"
                                 z3="1.973165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.317908"
                                 y3="-2.15646"
                                 z3="1.090824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.636799"
                                 y3="0.041757"
                                 z3="0.012212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0785"
                                 y3="-1.56839"
                                 z3="-1.239485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.616407"
                                 y3="2.105412"
                                 z3="-0.781775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.85297"
                                 y3="1.242998"
                                 z3="0.227786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.671791"
                                 y3="1.472503"
                                 z3="-1.895485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.456449"
                                 y3="-3.514262"
                                 z3="0.715687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.894436"
                                 y3="0.477451"
                                 z3="-0.455495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.067862"
                                 y3="-2.918993"
                                 z3="-1.615525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.875561"
                                 y3="2.543559"
                                 z3="-1.255687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.335656"
                                 y3="-3.904114"
                                 z3="-0.635632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.021192"
                                 y3="1.733834"
                                 z3="-1.094796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.916028"
                                 y3="1.139996"
                                 z3="-1.311313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.070709"
                                 y3="2.192201"
                                 z3="0.119183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.599991"
                                 y3="-0.445335"
                                 z3="-0.325427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.607324"
                                 y3="0.50661"
                                 z3="1.186542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.450558"
                                 y3="-1.870962"
                                 z3="2.137281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.548214"
                                 y3="-0.939237"
                                 z3="0.492348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.30656"
                                 y3="-0.819656"
                                 z3="-2.00762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.747928"
                                 y3="2.756353"
                                 z3="-0.916895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.591433"
                                 y3="1.990999"
                                 z3="-0.114744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.268933"
                                 y3="0.225308"
                                 z3="0.012547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.745259"
                                 y3="1.342356"
                                 z3="1.322055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.722575"
                                 y3="1.779794"
                                 z3="-2.367494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.945834"
                                 y3="0.462522"
                                 z3="-2.297724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.450133"
                                 y3="2.189725"
                                 z3="-2.213127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.876966"
                                 y3="1.694342"
                                 z3="1.957947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.014924"
                                 y3="1.640324"
                                 z3="3.500348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.666753"
                                 y3="-4.265139"
                                 z3="1.48604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.773715"
                                 y3="-0.163385"
                                 z3="-0.324794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.031319"
                                 y3="-3.203598"
                                 z3="-2.669352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.957871"
                                 y3="3.518651"
                                 z3="-1.749235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.446898"
                                 y3="-4.955805"
                                 z3="-0.922797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.995784"
                                 y3="2.072259"
                                 z3="-1.463634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.2053999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,20,21,16,18,17,19,10,12,11,13,5,8,6,7,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:43O1NNCCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s1s3s4;s6;s7;s6;s7;s2;s2;s10;s11;s12;s13;s16s18;s17s19;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.262457 0.000000 2.300818 5.478754 0.000000 2.494162 3.938001 2.515609 0.000000 3.047858 2.498897 3.490220 1.579669 0.000000 3.079174 4.433226 3.679379 1.554597 2.548344 0.000000 3.761620 5.071898 2.742492 1.552684 2.575445 2.529860 0.000000 3.060448 1.486826 4.386331 2.644516 1.543244 3.009580 3.980556 0.000000 1.270392 4.408875 1.380133 1.568817 2.516767 2.591972 2.558562 3.164320 0.000000 2.971752 5.106628 4.072553 2.627666 3.626994 1.416637 3.706179 3.640067 2.959528 0.000000 4.464456 6.370565 3.243850 2.571774 3.887444 2.941704 1.423379 5.159426 3.300655 3.837428 0.000000 4.459520 4.818893 4.884315 2.545827 3.118644 1.422042 2.993322 3.609755 3.900996 2.435838 3.271729 0.000000 4.683145 5.215019 3.411836 2.608126 2.925072 3.775495 1.420010 4.467846 3.489250 5.041007 2.435218 4.008925 0.000000 4.745158 1.477959 6.354475 5.055320 3.794845 5.378082 6.348340 2.453210 5.239703 5.733056 7.588550 5.863121 6.604227 0.000000 5.488820 1.477327 6.477561 4.588249 3.100949 4.915250 5.469462 2.475380 5.432509 5.773729 6.744231 4.872581 5.441136 2.440520 0.000000 4.296458 5.997207 5.448940 3.916961 4.786581 2.460262 4.843219 4.620593 4.374047 1.415467 4.765326 2.809855 6.174128 6.496073 6.482628 0.000000 5.760819 7.514168 4.195016 3.881225 5.029485 4.305527 2.469774 6.412031 4.549465 5.203117 1.410755 4.400167 2.818888 8.807386 7.766047 6.019605 0.000000 5.431903 5.747707 6.080002 3.862668 4.410425 2.467368 4.323770 4.591977 5.058631 2.822819 4.327905 1.409594 5.364378 6.604334 5.687875 2.437190 5.346149 0.000000 5.935790 6.563867 4.329942 3.907253 4.329628 4.914950 2.467978 5.871377 4.691531 6.147726 2.814887 4.973121 1.414933 7.976361 6.665157 7.189284 2.438691 6.215521 0.000000 5.373528 6.287628 6.324271 4.409887 5.114903 2.857261 5.104429 5.034671 5.257685 2.456677 4.982478 2.447809 6.320309 6.902491 6.451747 1.411609 6.092966 1.415050 7.229721 0.000000 6.400783 7.605039 4.668953 4.413796 5.215936 5.137716 2.862175 6.720455 5.134329 6.224075 2.450538 5.144943 2.453374 8.985594 7.738952 7.132295 1.415370 6.216134 1.412095 7.139987 0.000000 4.104203 2.802623 4.317866 2.177049 1.107183 2.847580 2.673783 2.182978 3.459599 4.122455 3.947205 2.886105 2.761461 4.228350 2.836556 5.097260 4.930715 4.157803 4.043418 5.122150 4.977516 0.000000 3.221812 2.632242 3.310489 2.215198 1.106527 3.509065 2.889862 2.145591 2.663028 4.519032 4.287361 4.160373 2.835463 3.901061 3.367860 5.770342 5.284249 5.489920 4.193658 6.186688 5.254646 1.782521 0.000000 3.532214 2.163162 4.994766 2.932481 2.193635 2.691205 4.274993 1.118117 3.674091 3.184591 5.270221 3.044843 4.948997 2.869221 2.700359 3.885486 6.560948 3.767627 6.307182 4.145672 7.012900 2.514155 3.081068 0.000000 2.277712 2.111578 4.013419 2.832302 2.164379 3.240118 4.304339 1.102672 2.775756 3.513194 5.394068 4.171916 4.926494 2.550374 3.400725 4.584253 6.705969 5.102470 6.338428 5.285384 7.116727 3.082359 2.518265 1.786702 0.000000 2.261515 5.243859 3.625881 2.856359 3.873237 2.177692 4.034637 3.793438 2.570020 1.092784 4.207872 3.431326 5.348344 5.720503 6.149659 2.172878 5.578217 3.915147 6.485622 3.440342 6.590707 4.601666 4.578930 3.566147 3.347894 0.000000 4.285576 6.630150 3.421347 2.751111 4.245570 2.629243 2.178567 5.282268 3.306967 3.170877 1.095777 3.081325 3.429510 7.720730 7.085669 3.963412 2.172032 3.899540 3.910582 4.287137 3.440058 4.424633 4.800183 5.236097 5.399255 3.544933 0.000000 4.984613 4.769224 5.091814 2.713545 2.996187 2.181812 2.755937 3.771762 4.249120 3.431816 3.201838 1.096652 3.431387 5.989351 4.592803 3.906339 4.118790 2.168213 4.298417 3.436375 4.599136 2.412426 3.935917 3.379042 4.522430 4.342658 3.359933 0.000000 4.696012 4.506572 3.702511 2.830324 2.543725 4.130912 2.185265 4.029130 3.646767 5.413194 3.435128 4.388120 1.093726 5.913594 4.705298 6.590634 3.912390 5.776084 2.164921 6.753894 3.433868 2.353067 2.167756 4.670032 4.554504 5.672425 4.345616 3.764615 0.000000 5.718095 2.122898 7.189622 5.966409 4.586815 6.385337 7.155820 3.408181 6.165301 6.816515 8.456918 6.788404 7.239543 1.105513 2.669251 7.574007 9.611901 7.541233 8.561370 7.914978 9.665878 4.900551 4.531242 3.863785 3.577941 6.812852 8.672295 6.802138 6.435582 0.000000 5.111049 2.180936 6.918280 5.405393 4.287770 5.406822 6.770983 2.800241 5.685250 5.598942 7.907863 5.777541 7.181479 1.120288 2.783333 6.135046 9.178778 6.291930 8.562446 6.466025 9.476723 4.640802 4.637362 2.772587 2.922594 5.667943 7.917964 6.021557 6.593381 1.799409 0.000000 4.203944 2.120731 5.940761 5.042918 3.975293 5.461230 6.407294 2.674883 4.890409 5.647709 7.609338 6.188908 6.743823 1.104037 3.394383 6.507558 8.862961 6.976139 8.134159 7.127593 9.101928 4.651729 3.958719 3.242254 2.299478 5.425354 7.686926 6.425100 6.098146 1.789173 1.799123 0.000000 5.585801 2.132119 6.194538 4.238293 2.777502 4.691781 4.838050 2.744057 5.274833 5.765109 6.116099 4.508743 4.631123 3.400325 1.103735 6.532102 7.009755 5.448996 5.758349 6.403401 6.862963 2.188258 3.013686 3.022625 3.776963 6.227606 6.584303 4.007781 3.886167 3.653743 3.816407 4.230292 0.000000 5.844303 2.176359 7.015002 4.898239 3.600690 4.868262 5.842111 2.799906 5.852250 5.612769 6.988841 4.630306 5.994640 2.794681 1.121141 6.088618 8.053811 5.190251 7.207495 5.904527 8.157008 3.257561 4.135163 2.554497 3.732782 6.109940 7.205698 4.450954 5.403679 3.132034 2.672866 3.809985 1.799010 0.000000 6.346348 2.120141 7.312800 5.591372 4.050729 6.007296 6.415306 3.423127 6.338323 6.846948 7.732432 5.964891 6.233681 2.648891 1.105043 7.554001 8.697872 6.757250 7.396464 7.520125 8.556977 3.795405 4.106115 3.732289 4.217413 7.170204 8.129382 5.632472 5.387126 2.396929 3.079447 3.647279 1.782226 1.801306 0.000000 3.226874 5.930118 1.018841 2.687488 3.717321 3.904414 2.304352 4.879099 2.106356 4.516420 2.663507 4.909529 2.782615 6.963419 6.759205 5.841027 3.372790 6.151010 3.470707 6.554774 3.730751 4.335456 3.509659 5.462157 4.702619 4.261563 3.087765 4.950968 3.266085 7.756355 7.550266 6.661990 6.314469 7.316633 7.594435 0.000000 2.504495 6.021494 1.020106 3.445702 4.299463 4.519216 3.759347 5.003037 2.062376 4.690183 4.165692 5.799892 4.349099 6.730506 7.149019 6.040615 5.029171 6.937720 5.186297 7.047779 5.491970 5.208741 4.010824 5.661637 4.445187 4.041623 4.248903 6.073796 4.563863 7.538953 7.324881 6.165505 6.958442 7.721009 7.925433 1.767777 0.000000 4.700012 6.718988 6.012095 4.798289 5.680869 3.446531 5.774190 5.367716 4.985473 2.173572 5.624498 3.905937 7.137207 7.031870 7.306538 1.096124 6.860478 3.433728 8.150057 2.177489 8.038981 6.091207 6.612769 4.648626 5.159952 2.490570 4.731285 5.002435 7.554917 8.121222 6.596617 6.935784 7.457704 6.886220 8.346441 6.496816 6.462195 0.000000 6.462509 8.488346 4.915312 4.744369 6.003258 4.940886 3.456882 7.317382 5.313779 5.648092 2.173032 4.985553 3.914699 9.744553 8.744700 6.298063 1.095849 5.718411 3.434690 6.339980 2.181429 5.919898 6.316897 7.379095 7.563912 6.022513 2.494498 4.818513 5.008235 10.588757 10.055827 9.777026 8.008928 8.961850 9.704757 4.129553 5.658055 7.049979 0.000000 6.464106 6.320900 7.006867 4.718511 5.109958 3.455121 4.983165 5.325806 6.029884 3.918849 4.950923 2.172706 5.853293 7.212621 6.014800 3.434082 5.777106 1.096079 6.566428 2.182066 6.540378 4.648499 6.172928 4.475019 5.966238 5.011172 4.632325 2.489343 6.253451 8.070019 6.858764 7.707965 5.701688 5.421834 7.027054 6.986281 7.905457 4.345280 6.101653 0.000000 6.737999 6.943277 5.118642 4.781955 4.936074 5.867207 3.454434 6.458043 5.528809 7.141677 3.910828 5.867590 2.175488 8.372362 6.939779 8.197273 3.435086 7.114506 1.095979 8.196638 2.178190 4.566932 4.634643 6.973539 6.975856 7.467953 5.006524 5.090886 2.481479 8.837187 9.034948 8.573639 5.972716 7.569802 7.540541 4.270791 5.904344 9.175636 4.345539 7.389178 0.000000 6.374735 7.176287 7.380309 5.505559 6.167849 3.953112 6.158543 5.994316 6.324200 3.450745 5.946348 3.442516 7.357846 7.691714 7.257355 2.182377 6.970353 2.184524 8.209142 1.095852 8.046408 6.126158 7.250438 5.033587 6.241372 4.345152 5.206357 4.341920 7.804167 8.682009 7.139385 7.948717 7.254940 6.594789 8.291528 7.610748 8.075274 2.515522 7.111940 2.519797 9.170161 0.000000 7.456191 8.628566 5.624102 5.509362 6.277846 6.194938 3.957792 7.792011 6.188768 7.255525 3.444687 6.122438 3.447640 10.027289 8.699026 8.104659 2.184657 7.111693 2.181905 8.051514 1.095629 5.986805 6.270728 8.082672 8.202557 7.627465 4.345753 5.536056 4.337187 10.673110 10.533506 10.157792 7.776604 9.123568 9.476333 4.645112 6.377690 8.995972 2.518804 7.344000 2.515295 8.905559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22N2O</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="0.837089"
                                 y3="-0.154392"
                                 z3="2.673213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.285489"
                                 y3="-1.661207"
                                 z3="-0.473752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.245932"
                                 y3="-1.124779"
                                 z3="2.558608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.259959"
                                 y3="-0.207309"
                                 z3="0.433898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.862428"
                                 y3="-1.104192"
                                 z3="-0.222763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.014619"
                                 y3="1.280365"
                                 z3="0.075843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.661527"
                                 y3="-0.606178"
                                 z3="-0.102143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.316083"
                                 y3="-0.658623"
                                 z3="0.041736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.179006"
                                 y3="-0.469003"
                                 z3="1.978615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.388762"
                                 y3="2.271515"
                                 z3="1.016321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.755341"
                                 y3="0.290065"
                                 z3="0.060115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.108618"
                                 y3="1.661077"
                                 z3="-1.288735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.920455"
                                 y3="-1.866687"
                                 z3="-0.70256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.619168"
                                 y3="-1.497681"
                                 z3="0.141814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.372979"
                                 y3="-1.683393"
                                 z3="-1.948319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.625073"
                                 y3="3.604595"
                                 z3="0.60328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.054312"
                                 y3="-0.0553"
                                 z3="-0.3684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.134897"
                                 y3="2.986339"
                                 z3="-1.702665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.221281"
                                 y3="-2.214525"
                                 z3="-1.13718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.503079"
                                 y3="3.970271"
                                 z3="-0.754673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.295194"
                                 y3="-1.3126"
                                 z3="-0.972092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.666889"
                                 y3="-1.118784"
                                 z3="-1.312444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.772242"
                                 y3="-2.145317"
                                 z3="0.141003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.493954"
                                 y3="0.350765"
                                 z3="-0.405123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.462334"
                                 y3="-0.562177"
                                 z3="1.130403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.523504"
                                 y3="2.001571"
                                 z3="2.066632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.578066"
                                 y3="1.272145"
                                 z3="0.512686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.413453"
                                 y3="0.914637"
                                 z3="-2.032071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.10959"
                                 y3="-2.58771"
                                 z3="-0.839895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.287822"
                                 y3="-2.310064"
                                 z3="-0.197444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.108927"
                                 y3="-0.521768"
                                 z3="-0.108739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.530217"
                                 y3="-1.561859"
                                 z3="1.24039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.391414"
                                 y3="-1.925438"
                                 z3="-2.391236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.716209"
                                 y3="-0.708361"
                                 z3="-2.382444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.084403"
                                 y3="-2.467679"
                                 z3="-2.264377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.081963"
                                 y3="-1.370546"
                                 z3="2.030699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.18161"
                                 y3="-1.348268"
                                 z3="3.551851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.912435"
                                 y3="4.354637"
                                 z3="1.349168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.876844"
                                 y3="0.656406"
                                 z3="-0.234983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.033263"
                                 y3="3.252554"
                                 z3="-2.761054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.392157"
                                 y3="-3.191544"
                                 z3="-1.603446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.690117"
                                 y3="5.002582"
                                 z3="-1.071285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.302033"
                                 y3="-1.581176"
                                 z3="-1.310535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.2053999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,20,21,16,18,17,19,10,12,11,13,5,8,6,7,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:43O1NNCCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s1s3s4;s6;s7;s6;s7;s2;s2;s10;s11;s12;s13;s16s18;s17s19;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s3;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3548737 0.2456646 0.2004666</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= 14535 NPrTT= 73660 LenC2= 13150 LenP2D= 42047.</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= 254 RedAO= T EigKep= 6.38D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43.</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">-882.271775214780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.390674973086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118899758306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.452074838536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061399865450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.786316552057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.665758286479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.595205662790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.808889110734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.643394270714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048188607924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648025009212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004630738498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648233103995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208094783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648291305731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058201736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648300227957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008922227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648382796829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082568871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648381854577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000942252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648383311578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001457001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648383312357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648383382414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648383384040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648383384145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648383384179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.648383384170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-882.648383384</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">8.780386546931e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.391379435744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.961470011017e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532917029.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      216164 IEndB=      216164 NGot=  4160749568 MDV=  3636123100</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3636123100 LenY=  3636058143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 4160748880 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=532713447.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 3.61D+02 6.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 9.90D+01 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.14D-01 4.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.05D-04 7.92D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.00D-08 1.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.00D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.04D-15 2.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 602 with 132 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 204.14 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">219.117 17.140 216.864 15.118 8.023 176.445</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">362.050 36.710 403.757 47.834 33.410 340.723</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">PT3416.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 02:02:26 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.73273 -14.02151 -13.97614 -10.00574 -9.93975 -9.92558 -9.91553 -9.91535 -9.91509 -9.91462 -9.91312 -9.91104 -9.90238 -9.90159 -9.90058 -9.89967 -9.89955 -9.89719 -9.89667 -9.89541 -9.89466 -0.94698 -0.82894 -0.82111 -0.79169 -0.77292 -0.73527 -0.68394 -0.67748 -0.66869 -0.66542 -0.62601 -0.62358 -0.57353 -0.55581 -0.54924 -0.54031 -0.53647 -0.51133 -0.50426 -0.48703 -0.47199 -0.45458 -0.43072 -0.41810 -0.41466 -0.40641 -0.40411 -0.39547 -0.38749 -0.38376 -0.37965 -0.37789 -0.36937 -0.36170 -0.35562 -0.34197 -0.33256 -0.33110 -0.32506 -0.32027 -0.31464 -0.31180 -0.30946 -0.30811 -0.29437 -0.28953 -0.28518 -0.28156 -0.23991 -0.23742 -0.22742 -0.22119 -0.21558 -0.19545 -0.14758</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.05116 -0.04855 -0.03672 -0.03146 -0.02372 0.06164 0.08075 0.08402 0.08662 0.09098 0.09455 0.10895 0.10953 0.11830 0.12163 0.12551 0.12779 0.13140 0.13641 0.13929 0.14258 0.14770 0.14984 0.15826 0.16886 0.16998 0.17437 0.17689 0.18149 0.18729 0.19211 0.19948 0.20621 0.21123 0.21416 0.22205 0.22746 0.23024 0.23547 0.24997 0.25366 0.25581 0.25834 0.26482 0.27194 0.28107 0.28781 0.28866 0.29260 0.30251 0.30485 0.31113 0.31390 0.32655 0.32992 0.33287 0.33930 0.34641 0.35417 0.35506 0.36196 0.36425 0.37218 0.37433 0.38087 0.38599 0.38928 0.39452 0.39563 0.40272 0.40562 0.41589 0.42126 0.42652 0.43716 0.44069 0.44228 0.45357 0.45889 0.46020 0.46859 0.48281 0.48758 0.50382 0.50964 0.51279 0.52775 0.54969 0.55060 0.57185 0.57586 0.59217 0.59520 0.60452 0.60991 0.61379 0.62769 0.63223 0.63927 0.64736 0.65949 0.67230 0.68382 0.69322 0.71011 0.72751 0.74005 0.75343 0.78224 0.81857 0.83982 0.84407 0.85889 0.87246 0.90345 0.91029 0.92178 0.92355 0.92657 0.94009 0.94456 0.96092 0.97139 0.98175 0.98840 1.00987 1.02255 1.03431 1.03892 1.05456 1.05566 1.06518 1.07255 1.09783 1.10066 1.12069 1.14114 1.14837 1.15507 1.17019 1.19179 1.20133 1.22312 1.23482 1.29063 1.32105 1.33110 1.34373 1.36431 1.37070 1.41252 1.43291 1.49043 1.51374 1.53082 1.58713 1.77554 22.30891 22.38956 22.50330 22.54283 22.55365 22.56505 22.56827 22.58474 22.60866 22.62808 22.65078 22.67372 22.67771 22.69739 22.70853 22.76472 22.78698 22.78846 31.47226 31.54940 41.59095</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.287579 -0.078973 -0.615458 0.027014 -0.459784 0.347967 0.265503 -0.417780 0.173455 -0.396033 -0.352621 -0.358852 -0.388771 -0.621807 -0.623296 -0.242047 -0.241718 -0.254689 -0.250159 -0.249125 -0.245950 0.218445 0.225022 0.201518 0.279221 0.276987 0.264843 0.240842 0.258807 0.214858 0.185878 0.234453 0.222266 0.187245 0.217762 0.351818 0.327671 0.223932 0.230126 0.223657 0.228245 0.226267 0.230838</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N N 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="21">-0.287579 -0.078973 0.064031 0.027014 -0.016317 0.347967 0.265503 0.062960 0.173455 -0.119046 -0.087778 -0.118010 -0.129964 0.013383 0.003978 -0.018115 -0.011592 -0.031032 -0.021913 -0.022859 -0.015112</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.17206715e+00 -2.57390553e-01 -4.94480478e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19116933e+02 1.71400798e+01 2.16864044e+02 1.51180179e+01 8.02288139e+00 1.76444777e+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">-11.6145 -5.4348 -0.0006 -0.0005 -0.0005 5.2735 13.5065 23.5044 37.0815</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">-6.5457 22.3915 36.9883 46.8635 53.8786 68.5903 78.2458 102.1184 150.8762 166.8540 200.3312 220.4417 224.7390 240.1291 252.5152 256.5387 270.7748 305.0964 326.2442 351.1605 366.5529 401.3183 405.2105 407.9943 438.0858 483.4883 517.2321 538.5771 549.7288 583.1705 615.7387 617.7369 628.9420 639.9524 683.7404 704.3084 709.4149 740.1695 763.4042 770.5780 798.3804 814.4506 855.4508 859.9999 889.5493 900.2360 933.2414 939.2666 979.2392 984.4132 989.6763 991.4398 995.4100 998.2343 1007.7409 1024.4590 1031.0589 1032.7122 1034.0971 1061.3950 1065.3871 1079.5210 1088.7363 1091.3457 1099.4537 1135.6916 1161.4252 1172.8464 1173.2681 1190.2734 1196.4805 1199.7986 1201.5422 1251.0001 1264.3718 1298.0844 1311.9961 1322.1972 1326.3459 1328.0680 1369.3733 1376.4033 1382.8972 1416.8518 1431.5048 1434.6119 1441.1153 1459.2865 1463.3292 1470.9436 1476.5896 1481.2811 1482.9722 1483.5697 1491.0252 1562.4007 1583.4439 1588.6868 1606.1001 1610.2029 1621.8594 2841.8842 2854.0791 2880.0067 2981.0437 3016.6703 3021.5669 3041.6431 3067.8764 3076.9586 3080.1489 3117.2838 3124.4555 3126.8433 3132.3148 3139.6351 3145.1681 3157.2524 3158.3731 3169.8032 3174.7598 3508.5891 3663.4528</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">2.6317 4.1163 3.9056 3.7397 3.9949 4.2528 4.4663 3.6715 2.9139 5.5037 2.7204 1.9159 1.6029 1.8575 1.7587 4.3759 3.0557 4.8896 5.3320 2.4360 3.9385 2.8337 2.8688 3.1316 2.3486 3.2575 3.3055 1.5228 1.7270 3.0405 5.6727 6.2450 1.5838 5.2106 4.4365 1.7010 1.7080 4.0315 1.8634 2.0658 1.5318 4.2223 1.2506 1.2535 2.0322 3.0958 1.6896 1.6241 1.4737 1.4103 5.3823 3.7244 1.4782 1.3462 4.4897 2.5270 1.7837 2.2535 1.8860 1.9691 1.8940 1.9064 1.4840 1.6086 1.9334 1.5102 2.1942 1.0539 1.0546 2.5828 2.4863 1.2604 1.1292 1.9224 2.1884 1.5618 1.2905 1.4246 1.5353 1.9257 4.3470 7.3952 1.4436 1.1450 2.2448 2.2460 1.1757 1.0496 1.0813 1.0856 1.0685 1.8161 1.1139 2.1024 1.0897 1.7334 5.7688 5.9985 5.6753 5.5954 2.7678 1.0571 1.0584 1.0689 1.0587 1.0725 1.0716 1.0983 1.0942 1.0995 1.1001 1.0850 1.0848 1.0878 1.0882 1.0939 1.0936 1.0987 1.0960 1.0983 1.0956 1.0444 1.1044</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0001 0.0012 0.0031 0.0048 0.0068 0.0118 0.0161 0.0226 0.0391 0.0903 0.0643 0.0549 0.0477 0.0631 0.0661 0.1697 0.1320 0.2682 0.3344 0.1770 0.3118 0.2689 0.2775 0.3071 0.2656 0.4486 0.5210 0.2602 0.3075 0.6092 1.2672 1.4041 0.3691 1.2573 1.2220 0.4971 0.5065 1.3013 0.6398 0.7227 0.5753 1.6502 0.5392 0.5462 0.9474 1.4782 0.8670 0.8442 0.8326 0.8052 3.1060 2.1569 0.8630 0.7904 2.6864 1.5626 1.1172 1.4160 1.1882 1.3070 1.2666 1.3090 1.0364 1.1288 1.3770 1.1476 1.7439 0.8541 0.8553 2.1559 2.0971 1.0690 0.9605 1.7726 2.0612 1.5506 1.3088 1.4674 1.5913 2.0011 4.8026 8.2545 1.6265 1.3542 2.7103 2.7235 1.4386 1.3170 1.3642 1.3840 1.3726 2.3478 1.4433 2.7264 1.4273 2.4931 8.5219 8.9201 8.6255 8.5476 4.2896 5.0303 5.0796 5.2237 5.5433 5.7504 5.7642 5.9870 6.0676 6.1330 6.1495 6.2122 6.2394 6.2661 6.2903 6.3533 6.3735 6.4530 6.4413 6.5018 6.5059 7.5750 8.7331</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.5183 4.4659 0.1720 0.7989 1.3033 2.9978 0.9524 0.3522 2.5060 2.7290 0.4809 2.1221 1.9170 0.4443 1.6014 2.4262 1.0357 0.6981 0.9663 11.1227 11.7874 0.3204 0.2095 0.7940 1.0661 0.7046 3.7567 57.2971 55.0219 30.3887 0.8403 0.7655 81.3885 15.9392 3.9371 55.7121 60.8987 8.2655 15.8349 44.1345 12.3420 17.5680 0.2357 0.3203 1.1794 5.1735 2.0484 0.8379 0.3027 0.0103 0.6410 0.3593 0.7750 0.0768 4.7569 30.0929 21.9573 21.3662 11.7293 6.1139 2.5244 16.6301 4.8682 8.1399 15.7087 6.2764 5.5262 0.1197 0.0880 4.7624 9.3771 8.6615 2.2907 2.7458 6.9608 18.6327 53.8043 6.2753 29.8770 60.6728 0.5289 1.0080 1.6919 1.9719 11.1086 8.8970 2.2162 16.4279 8.2833 12.2859 11.0946 45.0189 6.1486 17.6416 12.9973 114.6855 2.8801 0.6462 47.0187 8.3870 213.5190 66.3467 140.5416 113.0894 18.1647 41.4068 58.5905 18.1883 4.5958 36.3924 52.8874 4.3000 1.2925 4.2439 3.6265 33.2924 22.4055 26.3514 30.9353 13.6787 10.1729 32.7745 52.1204</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15867">-0.01 0.01 0.02 -0.01 0.01 -0.07 -0.03 0.06 0.03 0.00 0.00 0.02 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.04 0.06 -0.01 0.02 0.02 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.04 -0.18 0.03 0.06 0.27 -0.07 0.01 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.03 -0.02 0.01 -0.02 0.01 0.01 -0.02 -0.04 0.01 -0.02 0.00 0.02 -0.01 0.03 -0.02 -0.01 0.02 0.00 0.01 0.18 0.02 -0.16 0.07 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.02 -0.07 -0.16 -0.10 0.04 -0.17 0.24 -0.09 -0.39 0.01 0.05 0.44 -0.16 0.16 0.32 0.12 0.00 0.26 -0.18 -0.04 0.07 0.03 -0.04 0.08 0.04 0.02 0.00 -0.04 0.00 -0.02 -0.01 0.00 -0.04 -0.03 0.01 -0.02 0.01 0.01 -0.02 -0.05 0.01 -0.02 0.00 0.05 -0.13 -0.02 0.00 0.02 -0.05 -0.14 0.26 0.07 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 0.00 0.00 0.02 -0.04 -0.02 0.02 0.02 -0.02 -0.02 0.05 0.01 0.01 -0.14 0.04 0.01 0.03 0.00 -0.08 0.11 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                        z3="-0.423332"/>
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                        x3="1.074954"
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                        z3="2.511499"/>
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                        x3="-4.450133"
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                        z3="-2.213127"/>
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                        id="a36"
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                        x3="4.995784"
                        y3="2.072259"
                        z3="-1.463634"/>
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                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
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                  <bond atomRefs2="a8 a25" order="S"/>
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                  <bond atomRefs2="a10 a26" order="S"/>
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                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
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                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.2053999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14,19H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
