<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116039</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-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">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.25529"
                        y3="0.6203"
                        z3="0.32979"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.15264"
                        y3="0.09017"
                        z3="0.10168"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.18724"
                        y3="-1.02917"
                        z3="-0.08527"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.27604"
                        y3="-0.47136"
                        z3="0.05585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.5836"
                        y3="-0.46698"
                        z3="-0.06214"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.63752"
                        y3="0.33889"
                        z3="0.14232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.25117"
                        y3="-0.28678"
                        z3="1.15927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.22353"
                        y3="-0.11272"
                        z3="-1.25956"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.16209"
                        y3="-0.96121"
                        z3="0.28044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.51851"
                        y3="1.4219"
                        z3="-0.09006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.41617"
                        y3="-0.09791"
                        z3="-0.03061"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.53974"
                        y3="-1.16767"
                        z3="0.19535"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.88904"
                        y3="1.1981"
                        z3="-0.16861"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.54573"
                        y3="0.23829"
                        z3="1.17954"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.51867"
                        y3="0.41175"
                        z3="-1.23347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.18271"
                        y3="0.58802"
                        z3="-0.01557"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.89209"
                        y3="-0.31725"
                        z3="-0.12079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29464"
                        y3="0.86313"
                        z3="-0.67899"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.32682"
                        y3="0.60469"
                        z3="1.06976"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.00128"
                        y3="-1.56684"
                        z3="-1.0373"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.06846"
                        y3="-1.79446"
                        z3="0.70942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.46709"
                        y3="-0.96708"
                        z3="-0.9220"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4057"
                        y3="-1.24846"
                        z3="0.84472"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.96051"
                        y3="1.51837"
                        z3="-0.05961"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.76011"
                        y3="-0.55468"
                        z3="2.09261"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.71263"
                        y3="-0.2453"
                        z3="-2.2107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.50732"
                        y3="-1.80642"
                        z3="0.46957"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.12988"
                        y3="2.43121"
                        z3="-0.19394"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.93325"
                        y3="-2.17699"
                        z3="0.30822"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.56099"
                        y3="2.03783"
                        z3="-0.34094"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.05982"
                        y3="0.37541"
                        z3="2.12954"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.01157"
                        y3="0.6837"
                        z3="-2.16542"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.19088"
                        y3="0.99561"
                        z3="0.00253"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.41779"
                        y3="0.19165"
                        z3="0.69955"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.16492"
                        y3="-1.37862"
                        z3="-0.06825"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.29838"
                        y3="0.07328"
                        z3="-1.06383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 19 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</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/C16H19N/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,2,7,8,3,12,13,9,10,4,11,5,6,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:36NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s5;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/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-22852.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=000116039.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000116039</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 6 24 3 4 18 19 5 20 21 22 23 7 8 9 10 14 25 15 26 12 27 13 28 12 13 17 29 30 16 31 16 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4919 1.423 1.0223 1.5357 1.5357 1.1077 1.1101 1.5055 1.1091 1.1096 1.1128 1.1149 1.4036 1.4031 1.4087 1.4153 1.3971 1.0881 1.3975 1.0878 1.3956 1.0858 1.3909 1.0865 1.4013 1.4059 1.4949 1.0892 1.0892 1.3987 1.0888 1.3983 1.0888 1.0876 1.0992 1.0971 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 6 3 3 3 4 4 18 2 2 2 5 5 20 1 1 1 2 2 22 3 3 7 1 1 9 5 5 14 5 5 15 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 7 7 16 8 8 16 14 14 15 11 11 11 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 24 24 4 18 19 18 19 19 5 20 21 20 21 21 2 22 23 22 23 23 7 8 8 9 10 10 14 25 25 15 26 26 12 27 27 13 28 28 13 17 17 11 29 29 11 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.9496 112.5572 113.8065 110.892 109.6608 109.7735 110.6923 109.9667 105.727 110.538 110.1759 110.0833 110.4724 110.2327 105.216 109.731 112.0001 107.6839 110.4146 109.9938 106.9345 120.1641 120.2773 119.5576 122.0934 118.3559 119.3748 120.1048 120.0116 119.8836 120.0973 120.0801 119.8226 119.8757 120.7263 119.39 119.9673 120.2578 119.7695 119.0168 121.0132 119.9697 120.95 119.1697 119.8803 120.813 119.5228 119.6641 120.2354 119.8321 119.9325 120.2416 119.8212 119.9373 119.763 120.1089 120.1281 111.0534 112.618 111.393 107.0501 107.4082 107.0398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">6 6 6 24 24 24 4 4 24 24 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 20 20 21 21 3 3 8 8 3 3 7 7 1 1 10 10 1 1 9 9 5 5 25 25 5 5 26 26 6 6 27 27 6 6 28 28 13 13 17 17 12 12 17 17 12 12 12 13 13 13 7 7 31 31 8 8 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">4 4 4 4 4 4 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">2 22 23 2 22 23 9 10 9 10 5 20 21 5 20 21 5 20 21 1 22 23 1 22 23 1 22 23 7 8 7 8 7 8 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 16 31 16 31 16 32 16 32 11 29 11 29 11 30 11 30 9 29 9 29 10 30 10 30 34 35 36 34 35 36 15 33 15 33 14 33 14 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-171.1697 -48.1737 69.12 -35.5105 87.4855 -155.2208 -27.8151 157.0375 -162.9467 21.9059 -179.0511 -56.6682 58.9305 -56.5031 65.8797 -178.5216 59.2384 -178.3787 -62.78 -176.2695 59.8036 -57.9812 61.7833 -62.1436 -179.9284 -54.6723 -178.5992 63.616 -86.0793 93.5623 151.7116 -28.6469 35.8513 -144.5072 179.8341 -0.0723 0.19 -179.7164 -179.8509 0.1281 -0.2073 179.7718 -174.7165 4.2534 0.3829 179.3528 174.7368 -4.4155 -0.5459 -179.6982 -0.0537 179.9476 179.8528 -0.1458 0.0884 -179.9065 -179.8907 0.1143 -0.1955 179.7318 -179.1792 0.7481 0.5224 -179.5857 179.6788 -0.4293 0.1629 -179.7639 179.945 0.0181 -0.328 179.7802 179.8876 -0.0042 -115.7211 4.3273 124.6028 64.059 -175.8927 -55.6172 -0.0663 179.9355 179.9324 -0.0659 0.0489 -179.9528 -179.9561 0.0421</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9870 NPrTT= 49869 LenC2= 8125 LenP2D= 26149.</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= 208 RedAO= T EigKep= 6.67D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 198</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="102">0.00009 0.00077 0.00229 0.00310 0.00327 0.00775 0.01209 0.01505 0.01546 0.01942 0.01974 0.02030 0.02064 0.02070 0.02080 0.02089 0.02095 0.02106 0.02109 0.02113 0.02115 0.02116 0.02119 0.02135 0.02179 0.03571 0.04141 0.04313 0.04819 0.05438 0.05657 0.07165 0.07174 0.08295 0.09055 0.09307 0.12074 0.12580 0.12835 0.15986 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16036 0.16083 0.16535 0.21818 0.21946 0.21997 0.22001 0.22057 0.22406 0.22957 0.23070 0.23550 0.24025 0.24978 0.25223 0.25749 0.29063 0.29137 0.31939 0.32262 0.32308 0.32573 0.32631 0.32691 0.32893 0.33080 0.33779 0.33898 0.34069 0.34307 0.34908 0.34948 0.34951 0.34994 0.35044 0.35098 0.35161 0.35309 0.35856 0.40948 0.41223 0.41619 0.41636 0.43146 0.44383 0.44572 0.45185 0.45472 0.45706 0.45866 0.46263 0.47348 0.50785</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.31705248D-09.</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">0.00250791 0.00000402 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000316 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.76404 2.64041 1.92591 2.93380 2.91198 2.09471 2.09445 2.87671 2.09301 2.09346 2.10373 2.10338 2.68184 2.68134 2.69264 2.69885 2.67043 2.07415 2.67095 2.07399 2.67000 2.06854 2.65656 2.07516 2.67495 2.68723 2.87215 2.07412 2.07465 2.67280 2.07125 2.67241 2.07125 2.07075 2.09228 2.08678 2.09219 2.16574 2.05592 2.06147 1.95977 1.90475 1.90506 1.91296 1.91247 1.86645 1.95766 1.89791 1.89697 1.92117 1.92127 1.86634 1.93148 1.92815 1.92700 1.90805 1.90768 1.86002 2.10742 2.10906 2.06613 2.12919 2.09540 2.05860 2.11070 2.08338 2.08909 2.11065 2.08303 2.08949 2.10006 2.09961 2.08351 2.10778 2.08399 2.09142 2.04455 2.12577 2.11286 2.13074 2.07228 2.08016 2.12463 2.07640 2.08215 2.09646 2.09272 2.09399 2.09648 2.09262 2.09407 2.08594 2.09860 2.09863 1.94867 1.94292 1.94871 1.87600 1.86727 1.87620 3.13974 -1.02774 1.02528 -0.01409 2.10162 -2.12855 -0.00562 3.13637 -3.13494 0.00705 3.13937 -1.01486 1.01093 -1.01911 1.10984 3.13564 1.01506 -3.13917 -1.11337 3.13906 1.01152 -1.01827 1.01905 -1.10849 -3.13828 -1.02405 3.13159 1.10181 -1.51591 1.58860 2.65164 -0.52703 0.59860 -2.58008 3.10233 -0.04591 -0.00308 3.13187 -3.10216 0.04524 0.00321 -3.13258 -3.14082 0.00086 0.00038 -3.14112 3.14100 -0.00060 -0.00021 3.14138 0.00060 3.13703 -3.13432 0.00211 -0.00087 -3.13731 3.13490 -0.00155 -0.00024 3.14150 3.14127 -0.00018 -0.00013 3.14147 3.14147 -0.00012 -0.00009 3.14136 3.14120 -0.00053 0.00027 -3.14132 -3.14102 0.00057 -2.09101 0.00568 2.10264 1.05027 -3.13622 -1.03926 0.00180 3.13789 -3.13463 0.00146 -0.00167 -3.13776 3.13477 -0.00132</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00007 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00007 0.00007 -0.00004 0.00002 0.00000 0.00010 -0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00000 -0.00006 0.00001 -0.00007 -0.00007 0.00191 0.00183 0.00183 0.00095 0.00097 -0.00095 -0.00094 0.00024 0.00022 0.00022 0.00022 0.00020 0.00021 0.00025 0.00023 0.00023 0.00052 0.00062 0.00063 0.00050 0.00061 0.00062 0.00047 0.00057 0.00058 -0.00459 -0.00462 -0.00452 -0.00454 -0.00456 -0.00459 -0.00005 -0.00002 -0.00002 0.00000 0.00004 0.00011 0.00002 0.00009 -0.00009 -0.00016 -0.00011 -0.00018 0.00006 0.00016 0.00008 0.00017 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00007 -0.00006 0.00002 -0.00002 0.00010 0.00006 0.00003 0.00005 -0.00006 -0.00004 0.00009 0.00013 0.00035 0.00039 -0.00012 -0.00014 -0.00037 -0.00040 -0.00445 -0.00436 -0.00445 -0.00418 -0.00409 -0.00418 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00000 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00006 0.00002 -0.00002 0.00001 0.00005 0.00001 0.00003 -0.00009 0.00003 0.00002 0.00000 0.00001 0.00004 -0.00009 0.00005 -0.00003 0.00002 0.00000 0.00008 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00008 0.00001 -0.00006 -0.00003 -0.00009 -0.00011 0.00184 0.00178 0.00175 0.00096 0.00094 -0.00092 -0.00094 0.00028 0.00026 0.00024 0.00027 0.00025 0.00023 0.00028 0.00026 0.00024 0.00062 0.00072 0.00072 0.00062 0.00073 0.00072 0.00058 0.00068 0.00068 -0.00461 -0.00461 -0.00452 -0.00453 -0.00456 -0.00456 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00007 -0.00002 0.00007 -0.00008 -0.00015 -0.00006 -0.00013 0.00009 0.00015 0.00007 0.00013 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00007 -0.00006 -0.00003 -0.00002 0.00004 0.00005 0.00001 0.00004 -0.00005 -0.00002 0.00011 0.00010 0.00038 0.00037 -0.00010 -0.00013 -0.00037 -0.00040 -0.00453 -0.00444 -0.00454 -0.00425 -0.00416 -0.00425 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.76404 2.64043 1.92592 2.93383 2.91199 2.09468 2.09447 2.87669 2.09304 2.09343 2.10371 2.10340 2.68183 2.68136 2.69264 2.69885 2.67045 2.07414 2.67092 2.07400 2.67000 2.06854 2.65656 2.07516 2.67495 2.68723 2.87216 2.07412 2.07465 2.67278 2.07125 2.67242 2.07125 2.07075 2.09224 2.08678 2.09222 2.16572 2.05593 2.06148 1.95970 1.90477 1.90504 1.91298 1.91252 1.86647 1.95768 1.89782 1.89700 1.92119 1.92128 1.86636 1.93152 1.92806 1.92704 1.90803 1.90770 1.86002 2.10751 2.10899 2.06612 2.12920 2.09540 2.05859 2.11070 2.08334 2.08913 2.11065 2.08306 2.08945 2.10007 2.09963 2.08349 2.10779 2.08399 2.09141 2.04455 2.12576 2.11288 2.13075 2.07227 2.08017 2.12463 2.07640 2.08216 2.09646 2.09271 2.09400 2.09649 2.09262 2.09407 2.08594 2.09860 2.09863 1.94867 1.94290 1.94870 1.87609 1.86728 1.87614 3.13972 -1.02783 1.02517 -0.01224 2.10339 -2.12679 -0.00467 3.13730 -3.13586 0.00611 3.13965 -1.01460 1.01118 -1.01884 1.11009 3.13587 1.01534 -3.13891 -1.11313 3.13968 1.01224 -1.01755 1.01968 -1.10776 -3.13755 -1.02347 3.13227 1.10248 -1.52052 1.58399 2.64712 -0.53156 0.59404 -2.58464 3.10231 -0.04590 -0.00309 3.13189 -3.10218 0.04531 0.00319 -3.13251 -3.14090 0.00071 0.00032 -3.14125 3.14109 -0.00045 -0.00014 3.14151 0.00064 3.13703 -3.13432 0.00208 -0.00085 -3.13728 3.13483 -0.00160 -0.00027 3.14148 3.14131 -0.00013 -0.00011 3.14151 3.14143 -0.00014 0.00002 3.14146 3.14159 -0.00016 0.00017 -3.14145 -3.14140 0.00017 -2.09555 0.00124 2.09811 1.04602 -3.14038 -1.04351 0.00177 3.13787 -3.13462 0.00148 -0.00167 -3.13777 3.13477 -0.00134</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">0.000008 0.000002 0.009409 0.002508</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">-1.540089e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 6 24 3 4 18 19 5 20 21 22 23 7 8 9 10 14 25 15 26 12 27 13 28 12 13 17 29 30 16 31 16 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4627 1.3972 1.0191 1.5525 1.541 1.1085 1.1083 1.5223 1.1076 1.1078 1.1132 1.1131 1.4192 1.4189 1.4249 1.4282 1.4131 1.0976 1.4134 1.0975 1.4129 1.0946 1.4058 1.0981 1.4155 1.422 1.5199 1.0976 1.0979 1.4144 1.0961 1.4142 1.0961 1.0958 1.1072 1.1043 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 6 3 3 3 4 4 18 2 2 2 5 5 20 1 1 1 2 2 22 3 3 7 1 1 9 5 5 14 5 5 15 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 7 7 16 8 8 16 14 14 15 11 11 11 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 24 24 4 18 19 18 19 19 5 20 21 20 21 21 2 22 23 22 23 23 7 8 8 9 10 10 14 25 25 15 26 26 12 27 27 13 28 28 13 17 17 11 29 29 11 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">124.0876 117.7955 118.1133 112.2863 109.134 109.1521 109.6047 109.5767 106.9399 112.1656 108.7423 108.6884 110.0751 110.0808 106.9335 110.6657 110.4746 110.4087 109.3234 109.3018 106.5713 120.7465 120.8402 118.3803 121.9935 120.0576 117.949 120.934 119.3688 119.6961 120.9314 119.3487 119.719 120.3249 120.2991 119.3761 120.7668 119.4039 119.8293 117.1444 121.7977 121.0579 122.0827 118.7329 119.1844 121.7323 118.9692 119.2985 120.1186 119.9038 119.977 120.1197 119.8983 119.9813 119.5158 120.241 120.2425 111.6508 111.321 111.6529 107.4871 106.9868 107.4983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">6 6 6 24 24 24 4 4 24 24 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 20 20 21 21 3 3 8 8 3 3 7 7 1 1 10 10 1 1 9 9 5 5 25 25 5 5 26 26 6 6 27 27 6 6 28 28 13 13 17 17 12 12 17 17 12 12 12 13 13 13 7 7 31 31 8 8 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 4 4 4 4 4 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">2 22 23 2 22 23 9 10 9 10 5 20 21 5 20 21 5 20 21 1 22 23 1 22 23 1 22 23 7 8 7 8 7 8 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 16 31 16 31 16 32 16 32 11 29 11 29 11 30 11 30 9 29 9 29 10 30 10 30 34 35 36 34 35 36 15 33 15 33 14 33 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">179.894 -58.8852 58.7444 -0.8071 120.4137 -121.9567 -0.3222 179.7007 -179.619 0.4039 179.8725 -58.1473 57.9223 -58.3908 63.5894 179.659 58.1586 -179.8611 -63.7915 179.8552 57.9559 -58.3423 58.3874 -63.5118 -179.81 -58.6736 179.4271 63.1289 -86.8552 91.0202 151.9279 -30.1967 34.297 -147.8276 177.7505 -2.6305 -0.1762 179.4428 -177.7409 2.5918 0.1837 -179.4836 -179.9555 0.0495 0.0221 -179.973 179.9661 -0.0341 -0.0119 179.9879 0.0347 179.7388 -179.5831 0.121 -0.0497 -179.7548 179.6163 -0.0887 -0.0137 179.9945 179.9814 -0.0104 -0.0072 179.9928 179.993 -0.007 -0.0053 179.9865 179.9777 -0.0305 0.0157 -179.9842 -179.9674 0.0326 -119.8063 0.3253 120.4724 60.1761 -179.6924 -59.5452 0.103 179.7877 -179.601 0.0838 -0.0955 -179.7803 179.6093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="1.255294"
                                 y3="0.620298"
                                 z3="0.329785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.152641"
                                 y3="0.090165"
                                 z3="0.101683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.187244"
                                 y3="-1.029165"
                                 z3="-0.085271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.276036"
                                 y3="-0.471355"
                                 z3="0.055846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.583597"
                                 y3="-0.466975"
                                 z3="-0.062137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.637524"
                                 y3="0.338888"
                                 z3="0.142319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.251175"
                                 y3="-0.286784"
                                 z3="1.159272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.22353"
                                 y3="-0.11272"
                                 z3="-1.259557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.162095"
                                 y3="-0.961212"
                                 z3="0.280439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.518506"
                                 y3="1.421896"
                                 z3="-0.090064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.416171"
                                 y3="-0.097905"
                                 z3="-0.030612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.539744"
                                 y3="-1.167668"
                                 z3="0.195349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.889035"
                                 y3="1.198096"
                                 z3="-0.168614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.545731"
                                 y3="0.238291"
                                 z3="1.179537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.518672"
                                 y3="0.411753"
                                 z3="-1.233473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.182713"
                                 y3="0.588019"
                                 z3="-0.015567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.892089"
                                 y3="-0.317251"
                                 z3="-0.120787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.29464"
                                 y3="0.863134"
                                 z3="-0.678991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.326822"
                                 y3="0.60469"
                                 z3="1.069761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.001281"
                                 y3="-1.566841"
                                 z3="-1.037297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.068456"
                                 y3="-1.794457"
                                 z3="0.709424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.467091"
                                 y3="-0.967078"
                                 z3="-0.921998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.405695"
                                 y3="-1.248456"
                                 z3="0.844717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.960511"
                                 y3="1.518368"
                                 z3="-0.059611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.760113"
                                 y3="-0.554684"
                                 z3="2.092613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.712628"
                                 y3="-0.245303"
                                 z3="-2.210702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.507315"
                                 y3="-1.806424"
                                 z3="0.46957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.129876"
                                 y3="2.43121"
                                 z3="-0.193936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.933253"
                                 y3="-2.176993"
                                 z3="0.308223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.56099"
                                 y3="2.037832"
                                 z3="-0.340939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.059821"
                                 y3="0.375414"
                                 z3="2.129536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.011566"
                                 y3="0.683701"
                                 z3="-2.165417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.190876"
                                 y3="0.99561"
                                 z3="0.002528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.417786"
                                 y3="0.191648"
                                 z3="0.699546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.164916"
                                 y3="-1.378621"
                                 z3="-0.068246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.298377"
                                 y3="0.073277"
                                 z3="-1.063829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,2,7,8,3,12,13,9,10,4,11,5,6,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:36NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s5;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.476131 0.000000 3.839800 1.535661 0.000000 1.491876 1.535749 2.529588 0.000000 4.975001 2.499358 1.505455 3.861438 0.000000 1.422988 3.798535 5.020135 2.498119 6.276429 0.000000 5.641990 3.295679 2.521870 4.663395 1.403556 6.991411 0.000000 5.751594 3.365189 2.522951 4.701595 1.403148 7.017355 2.425241 0.000000 2.477801 4.444580 5.362256 2.935939 6.772443 1.408727 7.495584 7.592034 0.000000 2.437409 4.861058 6.209936 3.757566 7.349046 1.415287 8.052849 7.978840 2.437930 0.000000 4.237759 6.572835 7.660428 5.154409 9.007388 2.818080 9.742129 9.717734 2.433703 2.431967 0.000000 3.741992 5.830451 6.734263 4.322444 8.157569 2.427131 8.887371 8.945649 1.395629 2.798255 1.401276 0.000000 3.712994 6.148367 7.418987 4.910927 8.635351 2.429860 9.354763 9.270773 2.801175 1.390901 1.405893 2.418949 0.000000 6.864543 4.525809 3.805998 5.971537 2.426752 8.249340 1.397136 2.796534 8.835916 9.228933 11.033621 10.230452 10.565182 0.000000 6.955133 4.576930 3.806971 6.001738 2.426666 8.271738 2.796378 1.397550 8.918110 9.165062 11.012603 10.281432 10.491550 2.419388 0.000000 7.446090 5.056009 4.310907 6.545442 2.805456 8.825167 2.424122 2.424241 9.476981 9.737276 11.619158 10.867291 11.089600 1.398688 1.398326 0.000000 5.731969 8.058112 9.107270 6.620204 10.476920 4.312895 11.216586 11.175671 3.806379 3.795608 1.494851 2.521245 2.512128 12.517941 12.481847 13.106526 0.000000 2.752955 1.107744 2.174866 2.188120 2.718276 4.051086 3.666418 3.141297 4.910319 4.881129 6.810211 6.239284 6.213736 4.681488 4.284115 4.940554 8.290201 0.000000 2.686100 1.110068 2.178051 2.180608 2.742753 4.080054 3.058526 3.785673 4.819279 5.048784 6.868218 6.190513 6.365735 4.236212 4.786828 4.975730 8.355709 1.768039 0.000000 4.154247 2.182461 1.109068 2.753402 2.159714 5.151874 3.394920 2.665006 5.363177 6.348059 7.628223 6.668115 7.475021 4.553678 4.040465 4.813702 9.027375 2.555876 3.100022 0.000000 4.125831 2.181712 1.109650 2.770272 2.157120 5.197982 2.690670 3.368897 5.313849 6.496018 7.710096 6.657736 7.624500 4.055183 4.532792 4.809253 9.119362 3.096656 2.536882 1.762769 0.000000 2.169790 2.188428 2.783785 1.112844 4.171036 2.747562 5.201588 4.779728 2.951091 3.963640 5.103276 4.227908 4.980879 6.482545 6.150411 6.889110 6.507289 2.551945 3.107359 2.542807 3.126514 0.000000 2.116416 2.184586 2.763385 1.114906 4.165039 2.827381 4.765522 5.210335 2.828190 4.206446 5.214867 4.185519 5.206995 6.143451 6.494097 6.893464 6.623643 3.109926 2.546843 3.071950 2.537291 1.790035 0.000000 1.022280 2.555619 4.049561 2.107329 4.958882 2.060175 5.648533 5.565483 3.333305 2.559995 4.739840 4.482265 3.943064 6.745759 6.677002 7.203689 6.209417 2.428718 2.709646 4.387094 4.554214 2.676680 2.963266 0.000000 5.444488 3.343433 2.728045 4.521710 2.163746 6.747731 1.088135 3.412789 7.167022 7.851703 9.429789 8.535982 9.110057 2.156606 3.884505 3.408692 10.882322 3.971216 2.882929 3.730186 2.512360 5.208378 4.403694 5.586940 0.000000 5.646555 3.466006 2.731061 4.593232 2.163820 6.797236 3.412987 1.087785 7.347117 7.717898 9.386666 8.645316 8.957797 3.884308 2.156037 3.407985 10.808929 3.069436 4.144393 2.460092 3.691926 4.433031 5.225178 5.438378 4.314683 0.000000 2.734241 4.138559 4.790706 2.632904 6.259077 2.174031 6.961478 7.152817 1.085767 3.428957 3.410376 2.148016 3.886774 8.338853 8.499243 9.026921 4.668233 4.785457 4.568841 4.759778 4.582069 2.608348 2.206552 3.704980 6.594071 6.950442 0.000000 2.658523 4.889564 6.344901 4.078195 7.313519 2.175612 7.981139 7.853643 3.425580 1.086525 3.413245 3.884739 2.148453 9.053258 8.941825 9.494919 4.659789 4.719161 4.979484 6.559302 6.759806 4.378226 4.694668 2.357428 7.849574 7.619116 4.334209 0.000000 4.620896 6.497751 7.223145 4.966142 8.694715 3.409920 9.415460 9.516608 2.148464 3.887434 2.161163 1.089186 3.408893 10.788971 10.877553 11.459268 2.734909 7.000258 6.892477 7.090167 7.023619 4.787895 4.652826 5.438168 9.021671 9.210194 2.459376 4.973919 0.000000 4.582389 7.004439 8.337084 5.863804 9.485529 3.415641 10.194756 10.060098 3.890382 2.148035 2.163018 3.406725 1.089209 11.353830 11.233862 11.837330 2.714168 6.963753 7.175369 8.406338 8.602218 5.942636 6.227563 4.638253 9.976286 9.731840 4.975958 2.467118 4.310477 0.000000 7.537240 5.317327 4.677079 6.720141 3.412438 8.921557 2.156645 3.885382 9.499972 9.887674 11.687115 10.884528 11.217653 1.088848 3.406463 2.159113 13.164183 5.552715 4.855612 5.502084 4.759837 7.329033 6.789007 7.442027 2.480948 4.973155 8.995094 9.699245 11.431520 11.996255 0.000000 7.683574 5.394551 4.678286 6.767725 3.412166 8.958309 3.885148 2.156836 9.635559 9.781324 11.651673 10.969545 11.093914 3.406481 1.088770 2.158773 13.102928 4.948843 5.693808 4.734974 5.473033 6.800306 7.346794 7.330822 4.973274 2.479963 9.258251 9.513490 11.579790 11.793492 4.306273 0.000000 8.460836 6.106549 5.398496 7.609836 3.893045 9.851308 3.409462 3.409750 10.539943 10.718263 12.654426 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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4763 -1.8405 -2.8748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1653 1.3816 -1.5469 -2.4763 -1.8405 -2.8748</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.3812 6.2167 -7.6721 25.5204 32.2877 -3.2540 -42.8075 -0.3063 -1.9967 -2.6195</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10551.9011 -483.6074 -377.3919 -193.8330 -61.8983 36.0214 10.6470 -22.9352 18.2698 -1964.0354 -1896.5848 -162.1433 -29.3255 -6.1576 1.4081</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>
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                                 z3="0.002248">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.152966"
                                 y3="0.036647"
                                 z3="-0.00252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="-2.239922"
                                 y3="-1.071749"
                                 z3="-0.018032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.274251"
                                 y3="-0.544338"
                                 z3="-0.009267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.648637"
                                 y3="-0.494877"
                                 z3="-0.008189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                                 y3="0.316442"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.403248"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.291291"
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                                 z3="-0.884595">
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                                 x3="-1.291979"
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                              </property>
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                           <atom elementType="H"
                                 id="a29"
                                 x3="5.019715"
                                 y3="-2.186257"
                                 z3="-0.00711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.596668"
                                 y3="2.110407"
                                 z3="0.011341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.066658"
                                 y3="0.638664"
                                 z3="2.182071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.13362"
                                 y3="0.558854"
                                 z3="-2.162908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.251428"
                                 y3="1.119851"
                                 z3="0.017689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.484813"
                                 y3="0.188731"
                                 z3="0.898835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.282053"
                                 y3="-1.334346"
                                 z3="-0.006266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.488339"
                                 y3="0.206047"
                                 z3="-0.880929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,2,7,8,3,12,13,9,10,4,11,5,6,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:36NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s5;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.470791 0.000000 3.856077 1.552500 0.000000 1.462668 1.540953 2.568911 0.000000 5.022386 2.551651 1.522287 3.923200 0.000000 1.397246 3.812676 5.082637 2.526366 6.350114 0.000000 5.736114 3.375124 2.557413 4.743406 1.419171 7.065448 0.000000 5.780476 3.413693 2.558368 4.773206 1.418902 7.107265 2.437541 0.000000 2.468248 4.484866 5.452720 2.971957 6.878872 1.424883 7.647803 7.679839 0.000000 2.447642 4.899265 6.301771 3.819514 7.445752 1.428172 8.091176 8.139606 2.444891 0.000000 4.281420 6.661763 7.812603 5.255318 9.166532 2.884335 9.876881 9.916078 2.474785 2.470065 0.000000 3.750757 5.891471 6.854981 4.384480 8.290262 2.461615 9.045247 9.077431 1.412904 2.807938 1.415520 0.000000 3.734895 6.205604 7.537267 4.989391 8.757030 2.463736 9.414539 9.460839 2.815577 1.405792 1.422023 2.421271 0.000000 6.960613 4.611641 3.859929 6.060361 2.464309 8.323063 1.413133 2.820262 8.989402 9.264771 11.167810 10.390024 10.621578 0.000000 6.997443 4.640150 3.860749 6.083943 2.464280 8.358829 2.820206 1.413404 9.016928 9.307323 11.202745 10.418315 10.662875 2.443606 0.000000 7.520321 5.137262 4.374119 6.637563 2.852388 8.907148 2.450162 2.450232 9.608366 9.823744 11.781918 11.019662 11.200656 1.414383 1.414176 0.000000 5.801217 8.173818 9.290595 6.747001 10.666532 4.404193 11.374007 11.412475 3.872551 3.861895 1.519874 2.565340 2.561681 12.674620 12.709412 13.298933 0.000000 2.713961 1.108473 2.183373 2.179332 2.781642 4.056722 3.765498 3.192285 4.888830 4.971686 6.899084 6.254052 6.314082 4.791515 4.354455 5.039414 8.408557 0.000000 2.715710 1.108333 2.183505 2.178866 2.780041 4.057119 3.134744 3.810097 4.884784 4.975560 6.898083 6.250220 6.316475 4.311435 4.826101 5.037119 8.407080 1.781303 0.000000 4.137486 2.177606 1.107572 2.787203 2.168305 5.235405 3.422764 2.700328 5.430025 6.514428 7.828860 6.790783 7.673390 4.604760 4.095250 4.877067 9.267386 2.525927 3.091028 0.000000 4.136978 2.177079 1.107812 2.784660 2.168558 5.233591 2.716761 3.410241 5.423596 6.515613 7.825446 6.784400 7.673300 4.106202 4.595895 4.877662 9.263412 3.090693 2.526814 1.780087 0.000000 2.125526 2.179255 2.793974 1.113248 4.210604 2.850193 5.255189 4.844683 2.954978 4.187592 5.302170 4.304816 5.217554 6.553762 6.228794 6.972585 6.735855 2.533689 3.096714 2.551443 3.108444 0.000000 2.124556 2.178834 2.796652 1.113060 4.210881 2.848174 4.823427 5.274016 2.948138 4.188595 5.299201 4.298961 5.217434 6.211193 6.568296 6.971227 6.732574 3.096742 2.530188 3.116339 2.551563 1.784665 0.000000 1.019149 2.539913 4.075717 2.137363 4.990428 2.081584 5.615948 5.665773 3.372028 2.614661 4.835816 4.541921 4.014201 6.715665 6.757585 7.226895 6.332622 2.520248 2.532567 4.490795 4.496802 2.875569 2.882214 0.000000 5.571717 3.434824 2.758722 4.606256 2.178674 6.823885 1.097595 3.433419 7.349285 7.852742 9.545696 8.708395 9.128521 2.176795 3.917773 3.442307 11.014316 4.084136 2.989851 3.751458 2.519728 5.256592 4.459400 5.517117 0.000000 5.652217 3.501518 2.760010 4.660290 2.178144 6.900257 3.433250 1.097510 7.408106 7.940792 9.617304 8.767405 9.212816 3.917748 2.177217 3.442414 11.084480 3.093843 4.158018 2.488609 3.730451 4.499215 5.290229 5.606478 4.341737 0.000000 2.727998 4.177200 4.868416 2.645745 6.361805 2.191411 7.167753 7.191456 1.094625 3.445791 3.454789 2.170677 3.909993 8.546451 8.566600 9.173315 4.735550 4.712171 4.705170 4.746344 4.736241 2.435012 2.423749 3.738139 6.869865 6.913483 0.000000 2.679092 4.921047 6.426472 4.141475 7.395991 2.187584 7.971371 8.025543 3.442634 1.098126 3.458939 3.906021 2.172071 9.037618 9.085641 9.553076 4.733230 4.846258 4.853737 6.740607 6.744726 4.639518 4.642913 2.405571 7.783591 7.881471 4.360380 0.000000 4.630619 6.560740 7.344696 5.021487 8.831823 3.447005 9.605840 9.631929 2.166095 3.905449 2.173373 1.097576 3.420816 10.983400 11.006493 11.627514 2.771717 6.992286 6.986455 7.187329 7.178538 4.805925 4.798319 5.498988 9.243996 9.291851 2.477511 5.003555 0.000000 4.608327 7.061037 8.458080 5.947791 9.605392 3.450309 10.222262 10.272140 3.913365 2.162537 2.180688 3.420774 1.097859 11.373896 11.418972 11.933995 2.764934 7.089017 7.093144 8.632934 8.634468 6.218243 6.219452 4.707637 9.944077 10.034606 5.007832 2.483767 4.335266 0.000000 7.652867 5.411028 4.733907 6.812384 3.453835 8.990438 2.177762 3.916296 9.671371 9.885477 11.799269 11.050670 11.231411 1.096056 3.438254 2.179675 13.292781 5.675525 4.944805 5.556096 4.810707 7.401305 6.856243 7.378353 2.503316 5.013775 9.249959 9.627178 11.648191 11.954550 0.000000 7.712214 5.454071 4.735002 6.849526 3.453737 9.049100 3.916243 2.177950 9.716685 9.956145 11.857855 11.097786 11.300620 3.438318 1.096058 2.179537 13.351563 5.010028 5.728355 4.794289 5.542683 6.883982 7.424489 7.445952 5.013802 2.503838 9.282908 9.707065 11.686743 12.030558 4.346228 0.000000 8.540307 6.193946 5.469879 7.707534 3.948179 9.933411 3.444152 3.444266 10.674756 10.799956 12.814618 12.084058 12.188080 2.182290 2.182120 1.095794 14.333640 6.043102 6.040701 5.953218 5.953824 8.050845 8.049138 8.189930 4.347925 4.348148 10.259806 10.472257 12.708733 12.886226 2.513915 2.513805 0.000000 6.289953 8.686012 9.848854 7.304399 11.191234 4.919564 11.788301 12.011661 4.523835 4.226651 2.185774 3.299807 2.895213 13.073138 13.275559 13.772603 1.107188 8.969697 8.789960 9.930278 9.765799 7.434452 7.214363 6.742743 11.354607 11.763680 5.413672 4.980872 3.540906 2.836472 13.619526 13.963272 14.791896 0.000000 6.295609 8.545711 9.525602 7.052192 10.962878 4.917965 11.697386 11.729501 4.084174 4.648907 2.179434 2.672953 3.478141 13.039792 13.068873 13.680796 1.104278 8.853589 8.851287 9.426612 9.421569 6.936630 6.933157 6.951502 11.316610 11.375230 4.750651 5.612859 2.417422 3.834990 13.670028 13.719168 14.739257 1.783279 0.000000 6.290629 8.687488 9.849691 7.305199 11.193087 4.919989 11.973029 11.832042 4.526780 4.224086 2.185763 3.303563 2.891096 13.241185 13.113686 13.775714 1.107140 8.793155 8.970416 9.769685 9.926915 7.218311 7.431879 6.740537 11.691740 11.432714 5.417848 4.976850 3.546940 2.828630 13.903491 13.686698 14.795380 1.779852 1.783367 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1146229 0.1176400 0.1164042</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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9870 NPrTT= 49869 LenC2= 8071 LenP2D= 25926.</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= 208 RedAO= T EigKep= 6.54D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 195 195 195 196 196 MxSgAt= 36 MxSgA2= 36.</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">-674.600465696237</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.718809360754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118343664517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.903701865504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184892504750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.900093900825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003607964680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.917588265499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017494364675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.917863649286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275383787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.917879354394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015705107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.917881199661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001845267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.918095501089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214301428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.918095560387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.918095748034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.918095839102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.918095847772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.918095847904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.918095847904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.918095847924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-674.918095848</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.718609806027e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.635122823222e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.254090663774e+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=240953186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150910 IEndB=      150910 NGot=   939524096 MDV=   703135471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135471 LenY=   703091766</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=  21736 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">-4.51116206e-01 5.97739774e-02 -3.10728140e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717911 -0.015740956 -0.012195422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005809570 -0.001100368 0.004102082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019532 -0.006975529 -0.001181823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005370425 0.008228038 0.011626302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006891420 -0.009405571 -0.001294294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016587010 0.011691789 0.007315105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116731 0.000055042 0.003416659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910548 0.000528830 -0.003168305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006985532 -0.003136494 0.000419389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001682842 0.000068303 0.000550712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007376664 -0.003809132 -0.000331003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002076565 -0.002784840 -0.000473898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001794982 0.003404684 -0.001457694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004835931 0.002110832 0.009896243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004712343 0.003556315 -0.009567854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009232126 0.003744538 0.000180534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010248275 -0.001418972 -0.000238104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000662146 -0.000437298 -0.002243900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001295962 -0.002030648 -0.000738219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000621401 0.002512515 -0.000620392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168845 0.002616174 0.001070824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000492676 0.000394308 -0.001238740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003236012 0.002517338 -0.003278827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000367617 0.003568465 0.000618124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003033339 -0.002368082 0.004654079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003344785 -0.001727984 -0.004986861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003967642 -0.004000686 0.000684057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004055247 0.006319100 -0.000300099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002564087 -0.004349404 0.000222787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003721127 0.003800036 -0.001125285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002655784 0.000594883 0.004258536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002614669 0.001254579 -0.004234644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005286977 0.001926376 0.000064425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986560 0.002701283 0.003116169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009467 -0.004702641 0.000452812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044711 0.002395174 -0.003973476</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016587010</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004749704</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">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">-674.925866755389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925986903439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120148050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925987094101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925816269068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000170825033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925816267137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925816689431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000422293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925816826411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925816835073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925816835253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925816835304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925816835294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-674.925816835</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.712325727090e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.613520719962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.243644645968e+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=240953186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150910 IEndB=      150910 NGot=   939524096 MDV=   703135471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135471 LenY=   703091766</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=  21736 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">
                  <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="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-14.001617 -9.933568 -9.931434 -9.916762 -9.907710 -9.907670 -9.906685 -9.906599 -9.906396 -9.905577 -9.905540 -9.890557 -9.888330 -9.887831 -9.887561 -9.884487 -9.878536 -0.846424 -0.779394 -0.754909 -0.725252 -0.687659 -0.674453 -0.663322 -0.658594 -0.618916 -0.588360 -0.560404 -0.546728 -0.530162 -0.521920 -0.511382 -0.466631 -0.460495 -0.433983 -0.433792 -0.407465 -0.402845 -0.400666 -0.382646 -0.377776 -0.373926 -0.365968 -0.358436 -0.357004 -0.353479 -0.347785 -0.323437 -0.321824 -0.315164 -0.312453 -0.301515 -0.298470 -0.293038 -0.292244 -0.280326 -0.239110 -0.226746 -0.219235 -0.208924 -0.152674 -0.039096 -0.037604 -0.021677 -0.001452 0.062102 0.080932 0.085589 0.090966 0.100301 0.108839 0.114704 0.116301 0.120089 0.129976 0.132870 0.133620 0.139099 0.147437 0.155459 0.156365 0.163430 0.171211 0.175845 0.178773 0.185875 0.191955 0.194951 0.195386 0.199504 0.207678 0.222888 0.232983 0.234871 0.253106 0.260351 0.262339 0.269457 0.272427 0.282504 0.283617 0.285868 0.294507 0.301640 0.310364 0.318033 0.320327 0.323561 0.341685 0.343196 0.348997 0.354620 0.357839 0.367750 0.369908 0.372725 0.374262 0.383855 0.396037 0.397177 0.402831 0.404862 0.407196 0.418293 0.421301 0.427441 0.434565 0.437228 0.445905 0.455362 0.458738 0.464156 0.478473 0.496297 0.500371 0.508289 0.517499 0.526418 0.548207 0.566182 0.567787 0.611001 0.624985 0.629517 0.641951 0.647418 0.651240 0.665441 0.668746 0.672529 0.738329 0.743318 0.755721 0.779128 0.820272 0.840618 0.863909 0.901674 0.909187 0.915824 0.922660 0.929742 0.946248 0.964636 0.975953 0.998124 1.011438 1.019091 1.031447 1.043398 1.048492 1.055205 1.077070 1.085143 1.106276 1.130201 1.131877 1.132925 1.152366 1.180799 1.191136 1.221543 1.281943 1.283029 1.306997 1.315932 1.345829 1.422417 1.474825 1.493221 1.549398 22.305174 22.337878 22.512924 22.552172 22.553451 22.563508 22.591982 22.627909 22.629981 22.659855 22.673139 22.674340 22.675951 22.721999 22.775627 22.799648 31.553248</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">22.046353 15.957339 15.959028 15.955701 15.956193 15.955686 15.957546 15.956757 15.956329 15.954658 15.955449 15.956650 15.955158 15.955203 15.955294 15.955065 15.956447 1.818257 1.471860 1.497290 1.447565 1.560227 1.602857 1.561467 1.585015 1.538957 1.569982 1.355834 1.427701 1.496698 1.349992 1.488912 1.223105 1.035957 1.315488 0.955162 1.322893 1.227698 1.342138 1.306519 1.212724 1.187001 1.285970 1.001104 1.196667 1.081328 1.279074 1.231520 1.209337 1.107811 1.081609 1.177710 1.463833 1.473480 1.206956 1.361900 1.253788 1.131774 1.208530 1.124580 1.493162 1.366596 1.430893 1.342881 1.542043 1.233934 1.100578 1.120101 1.465273 1.131663 1.136904 1.113439 1.653991 1.074877 1.195096 1.159444 1.149591 1.289774 1.112936 1.225072 1.274415 1.192259 1.239915 1.392109 1.222019 1.293557 1.547731 0.897859 1.056598 1.198338 1.138948 1.563331 1.263313 1.193133 1.357108 1.399225 1.136442 1.424071 1.427024 1.147373 1.323795 1.223315 1.156547 1.445963 1.434297 1.522211 1.349523 1.326210 1.784927 1.480203 1.957049 1.514507 1.660591 1.621692 1.905734 1.377797 1.910045 1.895238 1.534305 1.600703 2.003486 1.973644 1.914409 2.107164 1.608201 1.798212 2.132191 1.953623 1.475396 2.116902 2.359976 2.317552 1.763765 1.733092 1.916549 2.251547 1.594034 1.983687 2.416776 2.195199 2.245649 2.162396 2.948157 1.947919 2.608250 3.322424 2.066475 2.571062 1.928760 1.833013 2.363735 2.679534 2.265180 2.275784 2.433859 2.701425 2.790226 3.030403 2.983620 2.978014 2.918039 2.965631 2.888954 3.032525 3.035138 2.945450 2.892437 2.891652 2.858068 2.969580 3.048277 2.626933 2.530882 2.657355 2.707977 2.791103 2.575592 2.692048 2.565000 2.514869 2.744424 2.661514 2.612521 2.629267 2.687375 2.678465 2.701368 2.857713 3.128559 3.091081 3.545847 57.410295 57.408446 57.413850 57.406373 57.407498 57.412529 57.407813 57.399946 57.400811 57.389360 57.393657 57.380547 57.383020 57.396856 57.381662 57.381702 80.070248</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.712325727090D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3278.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 22:25:53 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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.383700 -0.428598 -0.562598 -0.364783 0.512012 0.425408 -0.416178 -0.431039 -0.339265 -0.435634 0.467351 -0.451253 -0.352729 -0.234288 -0.230842 -0.248064 -0.825243 0.209356 0.233043 0.208067 0.209913 0.209121 0.205898 0.265324 0.240199 0.239667 0.234412 0.222584 0.230383 0.229993 0.227888 0.227504 0.231936 0.227135 0.222605 0.224415</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                           <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">14  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">15  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">16  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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">1.15904 0.83128 0.80824 0.73462 0.94348 0.95360 1.23474 0.11355 0.14922 0.50362 1.17430 0.81417 0.72305 0.64175 0.84896 0.87803 0.92828 0.06203 0.15810 0.22923 1.17426 0.81417 0.72064 0.69602 0.85994 0.88091 0.93491 0.06786 0.14698 0.24863 1.17431 0.81428 0.73032 0.62633 0.83571 0.85179 0.94711 0.05522 0.09909 0.19688 1.17443 0.81396 0.75698 0.39853 0.87981 0.77570 0.91573 -0.10267 0.13665 -0.24820 1.17441 0.81414 0.76800 0.29739 0.83549 0.94551 0.78727 -0.08386 -0.18836 0.19093 1.17440 0.81405 0.75165 0.55146 0.89480 0.79029 0.92561 0.11354 0.22788 0.16635 1.17440 0.81405 0.75179 0.55187 0.89417 0.79049 0.92552 0.11118 0.23155 0.17046 1.17431 0.81415 0.74532 0.52293 0.92157 0.90411 0.81149 0.06740 0.11613 0.28807 1.17432 0.81414 0.74422 0.53446 0.91501 0.90731 0.80915 0.11682 0.13938 0.27726 1.17437 0.81412 0.75244 0.38103 0.89026 0.90598 0.78955 -0.11893 -0.25198 0.21709 1.17441 0.81402 0.75121 0.55523 0.91621 0.92793 0.75998 0.11114 0.15953 0.25877 1.17441 0.81407 0.75210 0.54127 0.91973 0.92504 0.76279 0.08868 0.10706 0.25308 1.17442 0.81415 0.75568 0.52071 0.89092 0.77928 0.93176 0.05620 0.21149 0.09449 1.17442 0.81415 0.75574 0.52006 0.89146 0.77894 0.93145 0.06166 0.20840 0.09137 1.17442 0.81418 0.75468 0.53403 0.90730 0.78720 0.90834 0.15961 0.23067 -0.02778 1.17421 0.81433 0.72326 0.72812 0.87694 0.92822 0.92058 0.15670 0.26100 0.23170 0.51258 0.26401 0.51274 0.26303 0.51284 0.28010 0.51253 0.28065 0.51360 0.27865 0.51363 0.27879 0.49969 0.20735 0.51626 0.25178 0.51629 0.25163 0.51855 0.24714 0.51622 0.27372 0.51752 0.26211 0.51686 0.26186 0.51622 0.25943 0.51620 0.25939 0.51591 0.25601 0.50893 0.26723 0.51180 0.26792 0.50896 0.26737</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.431389 -0.457898 -0.544316 -0.331033 0.499087 0.459088 -0.410035 -0.415468 -0.365465 -0.432063 0.446076 -0.428440 -0.338230 -0.229094 -0.227656 -0.242636 -0.815051 0.223408 0.224226 0.207058 0.206827 0.207757 0.207586 0.292967 0.231962 0.232077 0.234312 0.210066 0.220370 0.221278 0.224353 0.224411 0.228074 0.223838 0.220278 0.223672</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">-7.21641757e-01 1.47906633e-01 -4.88755066e-03</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">-1.8342 0.3759 -0.0124</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.2163 -98.4378 -101.4197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6048 0.0773 0.1983</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5250 2.2535 -0.7285 -2.6048 0.0773 0.1983</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.0532 6.7471 0.1173 25.1474 36.7699 -0.6449 -46.1773 0.4527 0.1059 -0.7891</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10908.6734 -501.7165 -368.5394 -217.8414 4.4713 44.7759 -3.8809 -2.3184 -2.6436 -2022.9909 -1956.6710 -165.0812 4.0573 -1.6358 4.4355</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">-674.9258168</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.285E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.444E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.1337953,1.6753908,-0.5415955,-1.9365857,0.0574347,0.1474624</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H19N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7216418 0.1479066 -0.0048876</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.26836782"
                        y3="0.52850719"
                        z3="0.0022477">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005551 -0.000001276 0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004462 0.000004545 -0.000002602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005162 0.000000255 0.000005422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002753 -0.000002030 0.000001524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001467 -0.000002662 -0.000014347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006180 0.000000471 0.000000774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010319 0.000002193 0.000006025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008652 -0.000003705 0.000006037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000920 0.000000904 -0.000001489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002368 -0.000002311 0.000001777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002723 0.000010746 0.000000175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000185 -0.000000973 0.000000209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003426 -0.000002357 0.000001181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008243 -0.000004547 0.000003875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007589 0.000002313 0.000005411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000817 -0.000002574 -0.000008078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006437 -0.000001834 0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002573 -0.000002026 0.000002330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000051 0.000000426 0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002747 -0.000000077 -0.000002321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000734 -0.000001101 -0.000001258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001058 0.000001896 -0.000001440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001523 -0.000000353 -0.000001443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001596 0.000001903 0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002266 -0.000002880 -0.000002357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002058 0.000002102 -0.000001790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001877 -0.000000033 -0.000001506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000507 0.000000664 0.000001984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000458 0.000000773 -0.000001186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001112 0.000001282 0.000001813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001049 -0.000002966 -0.000000285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000841 -0.000000651 -0.000000225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000046 -0.000001096 0.000001153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001558 0.000001764 -0.000000779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001425 0.000002017 -0.000000242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001395 0.000001197 -0.000000246</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.15296632"
                        y3="0.03664715"
                        z3="-0.00251993"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.2399217"
                        y3="-1.07174949"
                        z3="-0.01803221"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2742505"
                        y3="-0.5443375"
                        z3="-0.00926671"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.64863734"
                        y3="-0.49487716"
                        z3="-0.00818916"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.64942711"
                        y3="0.31644231"
                        z3="0.00170225"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2935949"
                        y3="-0.17613332"
                        z3="1.21511741"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.33107549"
                        y3="-0.22118549"
                        z3="-1.22171909"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2122042"
                        y3="-0.99258181"
                        z3="-0.00360346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.54407816"
                        y3="1.42965629"
                        z3="0.00704316"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.5079652"
                        y3="-0.06845859"
                        z3="0.00243281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.61439136"
                        y3="-1.16627162"
                        z3="-0.00303669"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.93611822"
                        y3="1.23350754"
                        z3="0.00728854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.58243615"
                        y3="0.40324757"
                        z3="1.22737365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.62019311"
                        y3="0.35833985"
                        z3="-1.21552772"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.25054471"
                        y3="0.67381864"
                        z3="0.01045115"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.01536294"
                        y3="-0.26279932"
                        z3="0.00351221"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29129093"
                        y3="0.6935512"
                        z3="-0.88459473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.29197854"
                        y3="0.66969878"
                        z3="0.89654826"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.09324911"
                        y3="-1.70146472"
                        z3="-0.91728848"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.09113812"
                        y3="-1.72717065"
                        z3="0.86261194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.40588832"
                        y3="-1.18756509"
                        z3="-0.9082941"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.40650266"
                        y3="-1.20556141"
                        z3="0.87628049"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.93011951"
                        y3="1.4898861"
                        z3="0.00018528"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.78429868"
                        y3="-0.38948575"
                        z3="2.16370195"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.850609"
                        y3="-0.46919008"
                        z3="-2.17679724"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.56206166"
                        y3="-1.87320439"
                        z3="-0.0082395"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.13611321"
                        y3="2.4491805"
                        z3="0.0109911"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.01971454"
                        y3="-2.18625698"
                        z3="-0.00710979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.5966683"
                        y3="2.11040659"
                        z3="0.01134081"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.06665798"
                        y3="0.6386638"
                        z3="2.18207071"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.13361967"
                        y3="0.55885421"
                        z3="-2.16290844"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.25142788"
                        y3="1.11985059"
                        z3="0.01768852"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.48481277"
                        y3="0.18873124"
                        z3="0.89883481"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.28205258"
                        y3="-1.33434563"
                        z3="-0.00626648"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.48833858"
                        y3="0.20604743"
                        z3="-0.88092902"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19N/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,2,7,8,3,12,13,9,10,4,11,5,6,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:36NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s5;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116039</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H19N)]</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">#pfreq=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="N"
                        id="a1"
                        x3="1.26837"
                        y3="0.52851"
                        z3="0.00225"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.15297"
                        y3="0.03665"
                        z3="-0.00252"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.23992"
                        y3="-1.07175"
                        z3="-0.01803"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.27425"
                        y3="-0.54434"
                        z3="-0.00927"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.64864"
                        y3="-0.49488"
                        z3="-0.00819"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.64943"
                        y3="0.31644"
                        z3="0.0017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.29359"
                        y3="-0.17613"
                        z3="1.21512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.33108"
                        y3="-0.22119"
                        z3="-1.22172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2122"
                        y3="-0.99258"
                        z3="-0.0036"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.54408"
                        y3="1.42966"
                        z3="0.00704"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.50797"
                        y3="-0.06846"
                        z3="0.00243"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.61439"
                        y3="-1.16627"
                        z3="-0.00304"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.93612"
                        y3="1.23351"
                        z3="0.00729"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.58244"
                        y3="0.40325"
                        z3="1.22737"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.62019"
                        y3="0.35834"
                        z3="-1.21553"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.25054"
                        y3="0.67382"
                        z3="0.01045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.01536"
                        y3="-0.2628"
                        z3="0.00351"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29129"
                        y3="0.69355"
                        z3="-0.8846"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.29198"
                        y3="0.6697"
                        z3="0.89655"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.09325"
                        y3="-1.70147"
                        z3="-0.91729"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.09114"
                        y3="-1.72717"
                        z3="0.86261"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.40589"
                        y3="-1.18756"
                        z3="-0.90829"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4065"
                        y3="-1.20556"
                        z3="0.87628"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.93012"
                        y3="1.48989"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7843"
                        y3="-0.38949"
                        z3="2.1637"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85061"
                        y3="-0.46919"
                        z3="-2.1768"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.56206"
                        y3="-1.8732"
                        z3="-0.00824"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.13611"
                        y3="2.44918"
                        z3="0.01099"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.01971"
                        y3="-2.18626"
                        z3="-0.00711"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.59667"
                        y3="2.11041"
                        z3="0.01134"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.06666"
                        y3="0.63866"
                        z3="2.18207"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.13362"
                        y3="0.55885"
                        z3="-2.16291"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.25143"
                        y3="1.11985"
                        z3="0.01769"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.48481"
                        y3="0.18873"
                        z3="0.89884"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.28205"
                        y3="-1.33435"
                        z3="-0.00627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.48834"
                        y3="0.20605"
                        z3="-0.88093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 19 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</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/C16H19N/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,2,7,8,3,12,13,9,10,4,11,5,6,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:36NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s5;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/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-23775.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=000116039-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000116039</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000095 0.000025 0.105951 0.028813</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">-2.088263e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1023.7176796265</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="N"
                                 id="a1"
                                 x3="1.268368"
                                 y3="0.528507"
                                 z3="0.002248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.152966"
                                 y3="0.036647"
                                 z3="-0.00252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.239922"
                                 y3="-1.071749"
                                 z3="-0.018032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.274251"
                                 y3="-0.544338"
                                 z3="-0.009267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.648637"
                                 y3="-0.494877"
                                 z3="-0.008189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.649427"
                                 y3="0.316442"
                                 z3="0.001702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.293595"
                                 y3="-0.176133"
                                 z3="1.215117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.331075"
                                 y3="-0.221185"
                                 z3="-1.221719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.212204"
                                 y3="-0.992582"
                                 z3="-0.003603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.544078"
                                 y3="1.429656"
                                 z3="0.007043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.507965"
                                 y3="-0.068459"
                                 z3="0.002433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.614391"
                                 y3="-1.166272"
                                 z3="-0.003037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.936118"
                                 y3="1.233508"
                                 z3="0.007289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.582436"
                                 y3="0.403248"
                                 z3="1.227374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.620193"
                                 y3="0.35834"
                                 z3="-1.215528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.250545"
                                 y3="0.673819"
                                 z3="0.010451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.015363"
                                 y3="-0.262799"
                                 z3="0.003512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.291291"
                                 y3="0.693551"
                                 z3="-0.884595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.291979"
                                 y3="0.669699"
                                 z3="0.896548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.093249"
                                 y3="-1.701465"
                                 z3="-0.917288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.091138"
                                 y3="-1.727171"
                                 z3="0.862612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.405888"
                                 y3="-1.187565"
                                 z3="-0.908294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.406503"
                                 y3="-1.205561"
                                 z3="0.87628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.93012"
                                 y3="1.489886"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.784299"
                                 y3="-0.389486"
                                 z3="2.163702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.850609"
                                 y3="-0.46919"
                                 z3="-2.176797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.562062"
                                 y3="-1.873204"
                                 z3="-0.008239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.136113"
                                 y3="2.449181"
                                 z3="0.010991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.019715"
                                 y3="-2.186257"
                                 z3="-0.00711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.596668"
                                 y3="2.110407"
                                 z3="0.011341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.066658"
                                 y3="0.638664"
                                 z3="2.182071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.13362"
                                 y3="0.558854"
                                 z3="-2.162908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.251428"
                                 y3="1.119851"
                                 z3="0.017689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.484813"
                                 y3="0.188731"
                                 z3="0.898835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.282053"
                                 y3="-1.334346"
                                 z3="-0.006266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.488339"
                                 y3="0.206047"
                                 z3="-0.880929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,2,7,8,3,12,13,9,10,4,11,5,6,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:36NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s5;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.470791 0.000000 3.856077 1.552500 0.000000 1.462668 1.540953 2.568911 0.000000 5.022386 2.551651 1.522286 3.923200 0.000000 1.397246 3.812676 5.082637 2.526366 6.350114 0.000000 5.736114 3.375125 2.557412 4.743407 1.419171 7.065448 0.000000 5.780475 3.413693 2.558367 4.773206 1.418902 7.107265 2.437541 0.000000 2.468247 4.484866 5.452720 2.971956 6.878871 1.424882 7.647803 7.679838 0.000000 2.447641 4.899264 6.301771 3.819514 7.445751 1.428172 8.091175 8.139605 2.444891 0.000000 4.281419 6.661762 7.812603 5.255317 9.166532 2.884335 9.876881 9.916077 2.474785 2.470065 0.000000 3.750756 5.891470 6.854981 4.384479 8.290261 2.461615 9.045247 9.077430 1.412904 2.807938 1.415520 0.000000 3.734895 6.205604 7.537267 4.989390 8.757030 2.463736 9.414539 9.460838 2.815577 1.405791 1.422023 2.421272 0.000000 6.960613 4.611642 3.859929 6.060362 2.464310 8.323063 1.413133 2.820262 8.989401 9.264771 11.167810 10.390023 10.621578 0.000000 6.997443 4.640150 3.860749 6.083943 2.464281 8.358829 2.820205 1.413405 9.016928 9.307323 11.202745 10.418315 10.662875 2.443606 0.000000 7.520322 5.137263 4.374119 6.637564 2.852389 8.907149 2.450162 2.450233 9.608367 9.823744 11.781918 11.019662 11.200656 1.414383 1.414176 0.000000 5.801217 8.173818 9.290595 6.747001 10.666531 4.404194 11.374007 11.412475 3.872551 3.861895 1.519874 2.565341 2.561681 12.674620 12.709412 13.298933 0.000000 2.713961 1.108473 2.183373 2.179332 2.781641 4.056722 3.765497 3.192285 4.888830 4.971686 6.899084 6.254052 6.314082 4.791515 4.354455 5.039414 8.408558 0.000000 2.715711 1.108333 2.183505 2.178867 2.780040 4.057120 3.134743 3.810096 4.884784 4.975560 6.898084 6.250220 6.316475 4.311434 4.826100 5.037118 8.407080 1.781303 0.000000 4.137486 2.177606 1.107572 2.787203 2.168305 5.235405 3.422764 2.700328 5.430025 6.514427 7.828860 6.790782 7.673390 4.604760 4.095251 4.877067 9.267386 2.525927 3.091028 0.000000 4.136978 2.177079 1.107812 2.784660 2.168559 5.233591 2.716762 3.410242 5.423595 6.515613 7.825446 6.784399 7.673299 4.106202 4.595895 4.877663 9.263412 3.090693 2.526815 1.780087 0.000000 2.125526 2.179254 2.793974 1.113247 4.210603 2.850192 5.255189 4.844682 2.954978 4.187592 5.302170 4.304816 5.217554 6.553761 6.228793 6.972585 6.735855 2.533688 3.096714 2.551443 3.108444 0.000000 2.124555 2.178833 2.796652 1.113059 4.210881 2.848173 4.823428 5.274016 2.948137 4.188594 5.299200 4.298961 5.217434 6.211193 6.568296 6.971228 6.732574 3.096742 2.530188 3.116339 2.551563 1.784665 0.000000 1.019149 2.539913 4.075717 2.137363 4.990428 2.081583 5.615948 5.665773 3.372027 2.614661 4.835815 4.541920 4.014200 6.715665 6.757585 7.226896 6.332622 2.520248 2.532567 4.490795 4.496803 2.875569 2.882213 0.000000 5.571718 3.434825 2.758722 4.606257 2.178674 6.823885 1.097595 3.433419 7.349285 7.852743 9.545696 8.708395 9.128521 2.176794 3.917773 3.442307 11.014317 4.084137 2.989851 3.751458 2.519728 5.256592 4.459401 5.517118 0.000000 5.652217 3.501518 2.760010 4.660290 2.178144 6.900257 3.433249 1.097510 7.408106 7.940791 9.617304 8.767404 9.212816 3.917748 2.177216 3.442414 11.084480 3.093842 4.158017 2.488610 3.730451 4.499214 5.290229 5.606478 4.341737 0.000000 2.727997 4.177200 4.868416 2.645745 6.361805 2.191411 7.167753 7.191456 1.094624 3.445791 3.454788 2.170676 3.909993 8.546451 8.566600 9.173316 4.735550 4.712172 4.705170 4.746344 4.736241 2.435013 2.423748 3.738139 6.869865 6.913483 0.000000 2.679092 4.921047 6.426472 4.141476 7.395991 2.187584 7.971371 8.025542 3.442635 1.098127 3.458940 3.906021 2.172071 9.037617 9.085640 9.553076 4.733231 4.846258 4.853737 6.740608 6.744726 4.639519 4.642912 2.405570 7.783592 7.881471 4.360380 0.000000 4.630619 6.560740 7.344697 5.021487 8.831823 3.447005 9.605841 9.631929 2.166095 3.905449 2.173372 1.097576 3.420817 10.983401 11.006493 11.627515 2.771717 6.992287 6.986456 7.187329 7.178538 4.805925 4.798319 5.498988 9.243997 9.291852 2.477511 5.003556 0.000000 4.608326 7.061036 8.458080 5.947791 9.605392 3.450309 10.222262 10.272139 3.913366 2.162537 2.180689 3.420775 1.097859 11.373895 11.418972 11.933995 2.764935 7.089017 7.093144 8.632934 8.634467 6.218243 6.219451 4.707636 9.944077 10.034606 5.007831 2.483767 4.335267 0.000000 7.652867 5.411029 4.733907 6.812385 3.453835 8.990438 2.177762 3.916296 9.671371 9.885477 11.799269 11.050670 11.231411 1.096056 3.438254 2.179675 13.292781 5.675525 4.944805 5.556097 4.810707 7.401305 6.856243 7.378354 2.503316 5.013775 9.249959 9.627178 11.648191 11.954550 0.000000 7.712214 5.454071 4.735002 6.849526 3.453738 9.049100 3.916242 2.177950 9.716686 9.956145 11.857855 11.097785 11.300620 3.438318 1.096057 2.179536 13.351563 5.010028 5.728354 4.794289 5.542684 6.883981 7.424489 7.445953 5.013802 2.503838 9.282908 9.707066 11.686744 12.030558 4.346228 0.000000 8.540307 6.193947 5.469879 7.707535 3.948179 9.933411 3.444152 3.444266 10.674756 10.799956 12.814618 12.084058 12.188080 2.182291 2.182121 1.095794 14.333640 6.043102 6.040700 5.953219 5.953824 8.050845 8.049138 8.189930 4.347925 4.348148 10.259807 10.472257 12.708734 12.886226 2.513915 2.513805 0.000000 6.289953 8.686012 9.848854 7.304399 11.191234 4.919565 11.788302 12.011661 4.523835 4.226651 2.185775 3.299807 2.895213 13.073139 13.275560 13.772603 1.107188 8.969697 8.789961 9.930278 9.765799 7.434453 7.214363 6.742743 11.354607 11.763680 5.413671 4.980873 3.540906 2.836472 13.619526 13.963272 14.791896 0.000000 6.295610 8.545711 9.525603 7.052192 10.962878 4.917966 11.697387 11.729501 4.084174 4.648908 2.179434 2.672953 3.478142 13.039792 13.068873 13.680797 1.104279 8.853590 8.851288 9.426613 9.421569 6.936631 6.933157 6.951502 11.316610 11.375230 4.750651 5.612860 2.417421 3.834991 13.670028 13.719169 14.739258 1.783279 0.000000 6.290630 8.687488 9.849691 7.305199 11.193087 4.919989 11.973030 11.832042 4.526781 4.224087 2.185764 3.303563 2.891097 13.241185 13.113686 13.775714 1.107140 8.793155 8.970417 9.769685 9.926915 7.218311 7.431879 6.740537 11.691741 11.432714 5.417848 4.976851 3.546940 2.828631 13.903491 13.686698 14.795380 1.779852 1.783368 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H19N</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="N"
                                 id="a1"
                                 x3="1.206411"
                                 y3="0.547783"
                                 z3="-0.03013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.211801"
                                 y3="0.041455"
                                 z3="-0.003866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.291811"
                                 y3="-1.07267"
                                 z3="0.046726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.219018"
                                 y3="-0.530042"
                                 z3="0.022282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.704101"
                                 y3="-0.504982"
                                 z3="0.023894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.588769"
                                 y3="0.344638"
                                 z3="-0.019427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.350415"
                                 y3="-0.118922"
                                 z3="1.226925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.388858"
                                 y3="-0.307314"
                                 z3="-1.203021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.15972"
                                 y3="-0.958913"
                                 z3="0.051695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.476442"
                                 y3="1.461781"
                                 z3="-0.080286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.449659"
                                 y3="-0.021784"
                                 z3="0.001409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.562966"
                                 y3="-1.123553"
                                 z3="0.061234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.869682"
                                 y3="1.27464"
                                 z3="-0.069738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.642849"
                                 y3="0.452158"
                                 z3="1.20625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.681572"
                                 y3="0.263551"
                                 z3="-1.229759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.313259"
                                 y3="0.646599"
                                 z3="-0.023881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.958243"
                                 y3="-0.206354"
                                 z3="0.012582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.354683"
                                 y3="0.644522"
                                 z3="-0.922891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.354312"
                                 y3="0.725366"
                                 z3="0.856576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.141661"
                                 y3="-1.753214"
                                 z3="-0.814106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.13848"
                                 y3="-1.674277"
                                 z3="0.964227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.354217"
                                 y3="-1.224153"
                                 z3="-0.837515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.355856"
                                 y3="-1.137254"
                                 z3="0.945033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.862155"
                                 y3="1.505259"
                                 z3="-0.088378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.83931"
                                 y3="-0.2730"
                                 z3="2.185959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.907338"
                                 y3="-0.608019"
                                 z3="-2.142299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.515097"
                                 y3="-1.842309"
                                 z3="0.099378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.06211"
                                 y3="2.477221"
                                 z3="-0.135889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.97466"
                                 y3="-2.139477"
                                 z3="0.116741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.524736"
                                 y3="2.15435"
                                 z3="-0.117794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.128046"
                                 y3="0.74025"
                                 z3="2.145891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.196727"
                                 y3="0.404858"
                                 z3="-2.186833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.316908"
                                 y3="1.086058"
                                 z3="-0.041984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.425317"
                                 y3="0.299913"
                                 z3="0.879417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.231625"
                                 y3="-1.274946"
                                 z3="0.065545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.427825"
                                 y3="0.212644"
                                 z3="-0.898292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,2,7,8,3,12,13,9,10,4,11,5,6,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:36NCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s5;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1146228 0.1176400 0.1164042</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= 9870 NPrTT= 49869 LenC2= 8071 LenP2D= 25926.</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= 208 RedAO= T EigKep= 6.54D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 195 195 196 196 196 MxSgAt= 36 MxSgA2= 36.</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">-674.624814776389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.735704032407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110889256018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.909576569606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173872537199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.904654838870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004921730735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925677234467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021022395597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925925009974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247775507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925944098016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019088042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925824610818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000119487198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925823586102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001024715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925825271205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001685103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925825273625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925825301123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925825302448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925825302534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925825302554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.925825302543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-674.925825303</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.712325836423e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.613520782969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.243644694397e+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=240953534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151258 IEndB=      151258 NGot=   939524096 MDV=   703135123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135123 LenY=   703091418</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=  21736 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523524 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=240812939.</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= 21736 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 4.50D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 1.31D+02 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 4.50D-01 7.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 1.66D-04 1.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 1.93D-08 1.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 9.89D-13 8.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 6.04D-16 1.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 501 with 111 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 180.70 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">271.451 -17.952 140.720 1.508 0.460 129.925</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">421.247 -45.539 275.263 3.835 1.228 248.499</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">PT1926S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 22:34:06 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.00162 -9.93356 -9.93143 -9.91676 -9.90771 -9.90767 -9.90669 -9.90660 -9.90639 -9.90558 -9.90554 -9.89056 -9.88833 -9.88783 -9.88756 -9.88448 -9.87854 -0.84642 -0.77939 -0.75491 -0.72525 -0.68766 -0.67445 -0.66332 -0.65859 -0.61892 -0.58836 -0.56040 -0.54673 -0.53016 -0.52192 -0.51138 -0.46663 -0.46049 -0.43398 -0.43379 -0.40746 -0.40285 -0.40067 -0.38265 -0.37778 -0.37393 -0.36597 -0.35844 -0.35700 -0.35348 -0.34778 -0.32344 -0.32182 -0.31516 -0.31245 -0.30151 -0.29847 -0.29304 -0.29224 -0.28033 -0.23911 -0.22675 -0.21924 -0.20892 -0.15267</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.03910 -0.03760 -0.02167 -0.00145 0.06210 0.08093 0.08560 0.09097 0.10030 0.10884 0.11471 0.11630 0.12009 0.12998 0.13287 0.13362 0.13910 0.14744 0.15546 0.15636 0.16343 0.17121 0.17584 0.17877 0.18588 0.19196 0.19496 0.19539 0.19950 0.20768 0.22289 0.23298 0.23487 0.25310 0.26036 0.26233 0.26946 0.27243 0.28250 0.28363 0.28587 0.29451 0.30164 0.31037 0.31804 0.32032 0.32356 0.34168 0.34319 0.34900 0.35462 0.35785 0.36776 0.36992 0.37272 0.37427 0.38386 0.39605 0.39724 0.40281 0.40487 0.40722 0.41830 0.42130 0.42744 0.43458 0.43723 0.44591 0.45536 0.45874 0.46416 0.47847 0.49630 0.50039 0.50829 0.51750 0.52643 0.54821 0.56618 0.56779 0.61101 0.62499 0.62952 0.64196 0.64742 0.65123 0.66545 0.66873 0.67253 0.73833 0.74332 0.75572 0.77913 0.82028 0.84062 0.86391 0.90167 0.90919 0.91582 0.92266 0.92975 0.94625 0.96464 0.97596 0.99812 1.01144 1.01908 1.03145 1.04340 1.04850 1.05521 1.07707 1.08515 1.10628 1.13020 1.13188 1.13293 1.15236 1.18081 1.19114 1.22154 1.28195 1.28303 1.30700 1.31593 1.34584 1.42242 1.47484 1.49323 1.54940 22.30518 22.33788 22.51292 22.55217 22.55345 22.56351 22.59198 22.62791 22.62998 22.65985 22.67314 22.67434 22.67595 22.72200 22.77563 22.79965 31.55325</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.431366 -0.457895 -0.544383 -0.331082 0.499082 0.459087 -0.410006 -0.415481 -0.365438 -0.432046 0.446060 -0.428421 -0.338225 -0.229077 -0.227660 -0.242642 -0.815037 0.223418 0.224230 0.207086 0.206844 0.207770 0.207587 0.292965 0.231963 0.232078 0.234296 0.210052 0.220361 0.221270 0.224338 0.224420 0.228072 0.223836 0.220276 0.223672</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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N 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="17">-0.138402 -0.010247 -0.130453 0.084275 0.499082 0.459087 -0.178043 -0.183404 -0.131142 -0.221994 0.446060 -0.208060 -0.116955 -0.004739 -0.003240 -0.014570 -0.147254</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">-7.22562491e-01 1.42874339e-01 -1.29421641e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71451125e+02 -1.79516774e+01 1.40720230e+02 1.50795510e+00 4.60018193e-01 1.29924694e+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">-18.8219 -5.9735 -0.0005 0.0003 0.0007 2.2655 12.8064 17.7212 36.8529</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">12.5702 17.5505 35.3519 38.3320 43.6340 81.8934 91.7654 111.1007 156.7259 195.0416 225.4169 281.2392 321.2642 326.4194 332.1297 344.1484 403.4307 411.1394 446.0329 507.2100 508.0893 535.7647 589.6998 617.8761 638.7796 705.6058 710.5649 750.0719 754.9147 764.3816 808.8344 809.5426 811.6067 837.1314 852.3610 864.1073 917.5278 924.7117 949.9887 975.8480 983.0355 989.8470 993.8894 1000.8398 1025.2084 1034.9540 1043.0732 1044.8602 1060.2187 1101.8216 1110.3770 1135.7530 1171.1642 1172.9864 1186.7407 1191.9574 1215.7877 1224.7355 1246.1837 1261.3668 1279.9844 1289.4148 1315.8707 1327.0816 1332.7545 1359.0682 1373.5702 1382.3815 1397.5422 1419.1593 1440.3751 1465.2394 1468.6040 1471.1196 1481.0775 1483.9862 1486.4914 1502.2222 1528.4615 1584.5069 1593.2715 1614.8299 1639.8429 2912.8366 2947.0546 2966.5823 2971.6378 2981.8666 3020.0652 3040.5882 3049.1750 3074.1098 3101.2027 3113.5847 3114.1605 3115.7710 3127.6586 3130.9640 3142.9268 3154.2873 3161.7315 3572.0846</array>
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