<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292243</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</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="4.05119"
                        y3="-0.98377"
                        z3="0.1961"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.16644"
                        y3="0.56652"
                        z3="-0.57208"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.78315"
                        y3="-0.37846"
                        z3="-0.05553"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19805"
                        y3="1.07138"
                        z3="-0.83833"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.05548"
                        y3="0.3118"
                        z3="-1.62796"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5969"
                        y3="0.33736"
                        z3="0.74533"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3449"
                        y3="-0.15168"
                        z3="-1.38115"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.88455"
                        y3="-0.11974"
                        z3="1.0069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3004"
                        y3="0.39282"
                        z3="-0.1100"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.08988"
                        y3="-0.80232"
                        z3="-0.85623"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.61978"
                        y3="-0.78542"
                        z3="1.55858"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.22258"
                        y3="1.14234"
                        z3="0.63689"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42668"
                        y3="-1.00446"
                        z3="-0.17064"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.43745"
                        y3="2.07828"
                        z3="-1.68677"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.26246"
                        y3="0.49845"
                        z3="1.31315"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.47098"
                        y3="-1.64166"
                        z3="0.50324"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3898"
                        y3="-0.8924"
                        z3="1.24614"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.73182"
                        y3="0.47485"
                        z3="-2.65654"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.08761"
                        y3="0.52366"
                        z3="1.57463"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.00511"
                        y3="-0.35076"
                        z3="-2.22185"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.18561"
                        y3="-0.29043"
                        z3="2.03779"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.98074"
                        y3="-1.39805"
                        z3="-0.59873"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.39829"
                        y3="0.24469"
                        z3="-1.00064"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.71189"
                        y3="-1.19283"
                        z3="-1.8178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.90711"
                        y3="-1.16302"
                        z3="2.31333"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.85547"
                        y3="0.26402"
                        z3="1.79383"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.53985"
                        y3="-1.38334"
                        z3="1.66243"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.12426"
                        y3="2.22527"
                        z3="0.69026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.70621"
                        y3="-1.58763"
                        z3="-0.74367"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.65971"
                        y3="2.59769"
                        z3="-2.22574"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.42778"
                        y3="2.45178"
                        z3="-1.89967"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.97507"
                        y3="1.08254"
                        z3="1.89255"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.56848"
                        y3="-2.72462"
                        z3="0.45087"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.20133"
                        y3="-1.39146"
                        z3="1.7712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C16H17N"/>
               <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/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,17,15,16,12,13,5,6,7,8,4,9,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s5;s3s6;s4;s1;s1;s9;s9;s4;s12;s13;s15s16;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;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-11907.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=000292243.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">000292243</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 10 11 4 5 6 7 8 9 14 7 18 8 19 20 21 12 13 22 23 24 25 26 27 15 28 16 29 30 31 17 32 17 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4275 1.4897 1.4896 1.4791 1.4036 1.4048 1.4145 1.4153 1.4853 1.3383 1.3922 1.0906 1.3912 1.0913 1.0873 1.0874 1.4036 1.4043 1.1022 1.101 1.1045 1.1046 1.101 1.1022 1.3976 1.0887 1.3967 1.0897 1.0794 1.0796 1.3983 1.0884 1.3991 1.0886 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 10 4 4 5 1 1 7 2 2 9 2 2 7 2 2 8 3 3 5 3 3 6 4 4 12 1 1 1 22 22 23 1 1 1 25 25 26 9 9 15 9 9 16 4 4 30 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 11 11 5 6 6 7 8 8 9 14 14 7 18 18 8 19 19 5 20 20 6 21 21 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 30 31 31 17 32 32 17 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">116.3089 116.3489 111.3308 120.7209 120.4769 118.8019 120.5587 120.6102 118.5201 116.1346 122.4098 121.4553 120.9083 119.6299 119.4613 120.9007 119.5112 119.5878 120.4288 120.4722 119.093 120.4361 120.474 119.0829 120.3052 120.0093 119.6851 109.4326 113.8155 109.469 108.5555 106.7917 108.5355 109.4617 113.8322 109.4252 108.5393 106.7833 108.5566 120.0211 119.8631 120.1156 120.0237 119.7179 120.2583 123.3461 123.3264 113.3275 120.1876 119.834 119.9783 120.192 119.8429 119.965 119.8891 120.0753 120.0356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">10 10 11 11 3 3 3 11 11 11 3 3 3 10 10 10 5 5 6 6 4 4 6 6 4 4 5 5 1 1 8 8 1 1 7 7 2 2 14 14 2 2 9 9 2 2 18 18 2 2 19 19 4 4 13 13 4 4 12 12 9 9 28 28 9 9 29 29 12 12 32 32 13 13 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">7 8 7 8 22 23 24 22 23 24 25 26 27 25 26 27 9 14 9 14 7 18 7 18 8 19 8 19 5 20 5 20 6 21 6 21 12 13 12 13 30 31 30 31 3 20 3 20 3 21 3 21 15 28 15 28 16 29 16 29 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">26.4924 -160.0067 160.7363 -25.7628 -174.1278 64.233 -57.4072 49.4359 -72.2033 166.1565 57.3686 -64.2827 174.0706 -166.2139 72.1348 -49.5119 133.4779 -46.359 -46.7262 133.437 179.3998 -0.8519 -0.3995 179.3488 -179.1019 0.7042 0.6979 -179.496 173.4362 -5.6582 -0.1984 -179.2928 -173.1376 5.8884 0.4936 179.5196 127.3611 -52.8757 -52.8003 126.9629 -0.6659 179.3585 179.5058 -0.4698 0.1584 179.2652 -179.5904 -0.4835 -0.754 -179.7934 179.4401 0.4007 179.6033 -0.5646 -0.1607 179.6714 -179.3623 0.7353 0.4023 -179.5 -0.139 179.9169 -179.9706 0.0852 -0.3454 179.7486 179.5564 -0.3496 0.1976 -179.8474 -179.8583 0.0966 0.0451 -179.9099 179.9509 -0.004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 47379 LenC2= 8292 LenP2D= 27287.</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= 204 RedAO= T EigKep= 5.45D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 10 out of a maximum of 178</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="96">0.00062 0.00524 0.00666 0.00976 0.01320 0.01455 0.01676 0.01715 0.01792 0.01861 0.01957 0.02038 0.02050 0.02080 0.02088 0.02097 0.02102 0.02106 0.02111 0.02115 0.02120 0.02125 0.02133 0.02148 0.02250 0.02893 0.02952 0.06928 0.06950 0.07109 0.07268 0.14952 0.15845 0.15922 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16037 0.16064 0.16121 0.16178 0.22001 0.22002 0.22008 0.22836 0.23447 0.23877 0.24186 0.24929 0.24995 0.25006 0.25300 0.27208 0.31759 0.32154 0.33233 0.33264 0.33442 0.33474 0.33569 0.33599 0.34084 0.34139 0.34678 0.34762 0.34859 0.34974 0.34982 0.35012 0.35060 0.35176 0.35316 0.36046 0.36285 0.36624 0.40427 0.41536 0.41585 0.41883 0.43720 0.44432 0.45273 0.45311 0.45821 0.45893 0.46286 0.46791 0.50075 0.56992</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.49187354D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080319 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000550 0.00000549</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">2.64452 2.77292 2.77307 2.82047 2.68811 2.68895 2.70673 2.70580 2.83426 2.59043 2.65501 2.07189 2.65598 2.07098 2.06690 2.06678 2.68806 2.68915 2.08161 2.09634 2.09711 2.09643 2.09697 2.08159 2.66766 2.07097 2.66765 2.07017 2.06951 2.06953 2.67312 2.07139 2.67350 2.07129 2.07102 2.09579 2.09491 2.09248 2.12053 2.12415 2.03808 2.11817 2.11879 2.04620 2.07549 2.11556 2.09211 2.13099 2.07725 2.07460 2.12969 2.08039 2.07290 2.11019 2.09998 2.07287 2.11106 2.09972 2.07238 2.10893 2.11243 2.06157 1.91017 1.95070 1.95430 1.88187 1.88252 1.88161 1.95168 1.95308 1.91028 1.88136 1.88228 1.88249 2.11227 2.07730 2.09334 2.11063 2.07957 2.09286 2.12208 2.12283 2.03825 2.09845 2.09027 2.09440 2.09976 2.08921 2.09421 2.08357 2.09963 2.09996 0.01827 -3.13221 -3.12280 0.00991 3.11570 1.03226 -1.08096 -0.02643 -2.10986 2.06010 1.04295 -1.06980 3.12759 -2.09812 2.07233 -0.01347 2.56862 -0.56514 -0.60530 2.54412 3.09602 -0.07438 -0.01476 3.09802 -3.09257 0.02749 0.01814 3.13820 -3.13928 0.02107 0.01084 -3.11200 -3.14058 0.00846 -0.00753 3.14152 2.48682 -0.67943 -0.66250 2.45444 -0.07878 3.05422 3.07071 -0.07947 0.00044 3.12357 -3.11238 0.01074 -0.00724 3.12702 -3.12739 0.00686 3.10277 -0.06407 -0.01487 3.10147 -3.10093 0.02323 0.01666 3.14082 0.00480 3.13432 -3.11132 0.01820 -0.00840 3.12935 -3.13242 0.00532 0.00388 3.13826 -3.12561 0.00877 -0.00210 -3.13647 -3.13984 0.00898</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">-0.00015 0.00000 0.00000 -0.00007 0.00004 0.00001 0.00000 -0.00002 -0.00004 0.00005 -0.00006 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00010 0.00002 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00005 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">-0.00020 -0.00003 -0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00004 -0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00011 0.00006 -0.00004 0.00005 -0.00002 0.00002 -0.00004 0.00003 0.00013 -0.00004 -0.00009 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00006 0.00007 -0.00002 0.00002 0.00014 -0.00011 0.00003 -0.00005 -0.00003 -0.00012 0.00013 0.00005 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 0.00037 -0.00074 -0.00045 -0.00004 -0.00019 -0.00017 0.00076 0.00062 0.00064 -0.00012 -0.00007 -0.00019 -0.00093 -0.00088 -0.00099 0.00027 0.00014 0.00002 -0.00010 -0.00013 -0.00011 0.00009 0.00012 0.00009 0.00012 -0.00014 -0.00011 0.00011 0.00007 -0.00018 -0.00021 -0.00015 -0.00011 0.00013 0.00018 0.00039 0.00003 0.00051 0.00015 -0.00002 0.00005 -0.00014 -0.00008 0.00007 0.00010 0.00005 0.00008 0.00003 -0.00002 0.00000 -0.00005 -0.00012 -0.00016 0.00023 0.00019 0.00009 0.00020 -0.00026 -0.00015 -0.00005 -0.00002 -0.00001 0.00002 0.00012 0.00011 0.00001 0.00000 -0.00009 0.00006 -0.00012 0.00003 0.00006 -0.00009 0.00007 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">-0.00011 0.00002 0.00003 -0.00020 0.00007 -0.00001 0.00003 -0.00001 -0.00009 0.00009 -0.00012 -0.00001 -0.00008 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00009 0.00011 0.00011 -0.00009 -0.00003 -0.00007 -0.00002 -0.00006 0.00000 -0.00007 -0.00007 -0.00004 -0.00001 -0.00005 -0.00001 -0.00003 -0.00007 -0.00007 0.00014 0.00011 0.00008 -0.00019 0.00001 0.00010 -0.00011 0.00009 0.00003 -0.00012 0.00010 0.00007 -0.00018 0.00012 0.00000 -0.00014 0.00005 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00009 0.00004 -0.00013 0.00006 -0.00006 0.00003 0.00003 -0.00002 -0.00004 0.00013 -0.00016 0.00002 -0.00002 0.00005 -0.00001 0.00006 0.00003 -0.00009 0.00008 -0.00001 -0.00008 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00003 -0.00157 -0.00127 0.00029 0.00059 0.00029 0.00025 0.00032 -0.00157 -0.00161 -0.00153 0.00050 0.00056 0.00066 0.00236 0.00241 0.00252 -0.00007 0.00000 -0.00010 -0.00003 0.00002 -0.00025 0.00005 -0.00023 0.00006 -0.00030 0.00003 -0.00032 0.00019 -0.00003 -0.00010 -0.00032 -0.00011 -0.00019 0.00017 0.00010 -0.00093 -0.00064 -0.00100 -0.00071 -0.00028 -0.00019 -0.00020 -0.00012 -0.00001 0.00021 0.00026 0.00048 -0.00014 -0.00007 0.00020 0.00028 -0.00010 -0.00019 -0.00038 -0.00048 0.00006 -0.00041 0.00035 -0.00012 0.00017 0.00013 0.00026 0.00022 -0.00010 -0.00008 0.00037 0.00040 0.00009 -0.00011 0.00013 -0.00007 -0.00012 0.00008 -0.00015 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">-0.00031 -0.00001 -0.00001 -0.00022 0.00009 0.00003 0.00002 -0.00003 -0.00012 0.00013 -0.00012 -0.00001 -0.00007 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00003 -0.00005 0.00007 0.00008 -0.00006 -0.00004 -0.00007 -0.00002 -0.00006 0.00000 -0.00008 -0.00007 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 -0.00010 -0.00015 0.00024 0.00007 0.00014 -0.00022 0.00002 0.00006 -0.00008 0.00022 -0.00002 -0.00021 0.00011 0.00007 -0.00019 0.00014 0.00002 -0.00016 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00011 -0.00015 0.00008 0.00008 -0.00008 0.00006 -0.00007 -0.00008 0.00000 -0.00003 0.00007 -0.00006 0.00004 -0.00001 0.00007 0.00002 -0.00009 0.00009 -0.00001 -0.00009 -0.00001 -0.00008 0.00009 0.00003 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00007 0.00003 0.00003 -0.00150 -0.00091 -0.00045 0.00015 0.00024 0.00006 0.00016 -0.00081 -0.00099 -0.00089 0.00038 0.00048 0.00048 0.00143 0.00153 0.00153 0.00020 0.00015 -0.00008 -0.00013 -0.00011 -0.00037 0.00014 -0.00011 0.00014 -0.00018 -0.00011 -0.00043 0.00029 0.00004 -0.00028 -0.00053 -0.00027 -0.00030 0.00031 0.00027 -0.00055 -0.00062 -0.00050 -0.00057 -0.00029 -0.00014 -0.00035 -0.00020 0.00006 0.00031 0.00031 0.00056 -0.00012 -0.00008 0.00020 0.00024 -0.00022 -0.00035 -0.00015 -0.00029 0.00016 -0.00021 0.00009 -0.00028 0.00011 0.00011 0.00025 0.00024 0.00002 0.00003 0.00039 0.00040 0.00000 -0.00005 0.00001 -0.00004 -0.00006 -0.00001 -0.00008 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">2.64420 2.77291 2.77307 2.82025 2.68820 2.68897 2.70676 2.70577 2.83414 2.59056 2.65489 2.07188 2.65591 2.07098 2.06693 2.06681 2.68808 2.68914 2.08157 2.09629 2.09718 2.09651 2.09690 2.08155 2.66759 2.07096 2.66760 2.07017 2.06943 2.06946 2.67309 2.07138 2.67346 2.07128 2.07099 2.09570 2.09476 2.09273 2.12061 2.12429 2.03786 2.11819 2.11885 2.04612 2.07571 2.11555 2.09190 2.13110 2.07733 2.07440 2.12984 2.08041 2.07274 2.11022 2.09997 2.07285 2.11107 2.09973 2.07236 2.10896 2.11255 2.06142 1.91025 1.95078 1.95422 1.88193 1.88245 1.88153 1.95169 1.95305 1.91035 1.88130 1.88232 1.88248 2.11234 2.07731 2.09325 2.11072 2.07956 2.09277 2.12207 2.12275 2.03834 2.09849 2.09022 2.09441 2.09978 2.08918 2.09422 2.08351 2.09966 2.09999 0.01677 -3.13312 -3.12325 0.01006 3.11593 1.03232 -1.08081 -0.02724 -2.11085 2.05920 1.04333 -1.06931 3.12807 -2.09668 2.07386 -0.01194 2.56882 -0.56499 -0.60538 2.54399 3.09591 -0.07475 -0.01462 3.09791 -3.09243 0.02731 0.01803 3.13777 -3.13899 0.02111 0.01056 -3.11253 -3.14085 0.00816 -0.00722 -3.14139 2.48627 -0.68004 -0.66299 2.45388 -0.07908 3.05407 3.07037 -0.07967 0.00050 3.12387 -3.11207 0.01130 -0.00735 3.12694 -3.12719 0.00710 3.10255 -0.06443 -0.01503 3.10118 -3.10078 0.02302 0.01675 3.14054 0.00491 3.13442 -3.11107 0.01844 -0.00838 3.12938 -3.13204 0.00572 0.00389 3.13821 -3.12560 0.00872 -0.00216 -3.13649 -3.13992 0.00895</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">0.000150 0.000022 0.003303 0.000803</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">-1.943603e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 10 11 4 5 6 7 8 9 14 7 18 8 19 20 21 12 13 22 23 24 25 26 27 15 28 16 29 30 31 17 32 17 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3994 1.4674 1.4674 1.4925 1.4225 1.4229 1.4323 1.4318 1.4998 1.3708 1.405 1.0964 1.4055 1.0959 1.0938 1.0937 1.4225 1.423 1.1015 1.1093 1.1097 1.1094 1.1097 1.1015 1.4117 1.0959 1.4117 1.0955 1.0951 1.0951 1.4146 1.0961 1.4148 1.0961 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 10 4 4 5 1 1 7 2 2 9 2 2 7 2 2 8 3 3 5 3 3 6 4 4 12 1 1 1 22 22 23 1 1 1 25 25 26 9 9 15 9 9 16 4 4 30 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 11 11 5 6 6 7 8 8 9 14 14 7 18 18 8 19 19 5 20 20 6 21 21 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 30 31 31 17 32 32 17 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.0802 120.0294 119.8904 121.4975 121.7048 116.7734 121.362 121.3977 117.2384 118.9167 121.2128 119.869 122.0965 119.0178 118.8656 122.0225 119.1978 118.7684 120.905 120.3198 118.7667 120.9547 120.3053 118.7386 120.8327 121.0335 118.1193 109.4445 111.7669 111.9731 107.8232 107.8605 107.8082 111.8233 111.9034 109.4512 107.7941 107.8468 107.8588 121.0243 119.0203 119.9396 120.9303 119.1503 119.9119 121.5861 121.629 116.7832 120.2324 119.7637 120.0003 120.3072 119.7029 119.9895 119.3799 120.2998 120.319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">10 10 11 11 3 3 3 11 11 11 3 3 3 10 10 10 5 5 6 6 4 4 6 6 4 4 5 5 1 1 8 8 1 1 7 7 2 2 14 14 2 2 9 9 2 2 18 18 2 2 19 19 4 4 13 13 4 4 12 12 9 9 28 28 9 9 29 29 12 12 32 32 13 13 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">7 8 7 8 22 23 24 22 23 24 25 26 27 25 26 27 9 14 9 14 7 18 7 18 8 19 8 19 5 20 5 20 6 21 6 21 12 13 12 13 30 31 30 31 3 20 3 20 3 21 3 21 15 28 15 28 16 29 16 29 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">1.0466 -179.4626 -178.923 0.5678 178.5162 59.1441 -61.9347 -1.5142 -120.8863 118.0349 59.7565 -61.2948 179.198 -120.2132 118.7356 -0.7716 147.1714 -32.38 -34.6813 145.7673 177.3889 -4.2619 -0.8456 177.5035 -177.1915 1.5752 1.0391 179.8058 -179.8677 1.2069 0.6212 -178.3042 -179.9423 0.4847 -0.4313 -180.0043 142.4842 -38.9282 -37.9583 140.6293 -4.5139 174.9937 175.9389 -4.5534 0.0253 178.9671 -178.3263 0.6155 -0.4146 179.165 -179.1864 0.3932 177.7756 -3.6711 -0.8522 177.7011 -177.6704 1.3308 0.9545 179.9557 0.2748 179.5831 -178.2653 1.043 -0.481 179.2987 -179.4747 0.305 0.2225 179.8089 -179.0841 0.5023 -0.1203 -179.7067 -179.8994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.051188"
                                 y3="-0.98377"
                                 z3="0.1961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.166441"
                                 y3="0.566518"
                                 z3="-0.572081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.783154"
                                 y3="-0.378464"
                                 z3="-0.055525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.198047"
                                 y3="1.071376"
                                 z3="-0.838327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.055477"
                                 y3="0.311803"
                                 z3="-1.62796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.596901"
                                 y3="0.337364"
                                 z3="0.745325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.344897"
                                 y3="-0.151679"
                                 z3="-1.381147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.884545"
                                 y3="-0.119739"
                                 z3="1.0069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.300397"
                                 y3="0.392823"
                                 z3="-0.1100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.08988"
                                 y3="-0.802324"
                                 z3="-0.856228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.619775"
                                 y3="-0.785421"
                                 z3="1.55858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.222581"
                                 y3="1.142341"
                                 z3="0.636886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.426682"
                                 y3="-1.004457"
                                 z3="-0.170636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.437453"
                                 y3="2.078276"
                                 z3="-1.68677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.262456"
                                 y3="0.498451"
                                 z3="1.313154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.470977"
                                 y3="-1.641656"
                                 z3="0.503237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.389795"
                                 y3="-0.892401"
                                 z3="1.246135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.731821"
                                 y3="0.474852"
                                 z3="-2.656544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.087614"
                                 y3="0.523658"
                                 z3="1.574626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.005108"
                                 y3="-0.350764"
                                 z3="-2.221847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.185608"
                                 y3="-0.290434"
                                 z3="2.037791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.980739"
                                 y3="-1.398053"
                                 z3="-0.598734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.398293"
                                 y3="0.244694"
                                 z3="-1.000636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.711887"
                                 y3="-1.192831"
                                 z3="-1.817798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.907109"
                                 y3="-1.163023"
                                 z3="2.313326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.855469"
                                 y3="0.264022"
                                 z3="1.793833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.539848"
                                 y3="-1.38334"
                                 z3="1.662432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.12426"
                                 y3="2.225272"
                                 z3="0.690261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.706212"
                                 y3="-1.58763"
                                 z3="-0.743667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.659707"
                                 y3="2.59769"
                                 z3="-2.225735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.427776"
                                 y3="2.451784"
                                 z3="-1.899667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.975074"
                                 y3="1.082538"
                                 z3="1.89255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.568478"
                                 y3="-2.724621"
                                 z3="0.450871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.201332"
                                 y3="-1.391455"
                                 z3="1.771197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,17,15,16,12,13,5,6,7,8,4,9,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s5;s3s6;s4;s1;s1;s9;s9;s4;s12;s13;s15s16;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.252617 0.000000 1.427453 2.829666 0.000000 5.731329 1.479052 4.308686 0.000000 3.738982 1.403619 2.435957 2.505762 0.000000 3.738869 1.404765 2.435872 2.503710 2.417318 0.000000 2.468099 2.432296 1.414487 3.787211 1.392241 2.795807 0.000000 2.469471 2.432285 1.415339 3.784969 2.795723 1.391184 2.432224 0.000000 6.506254 2.515746 5.142017 1.485284 3.684109 3.021422 4.846757 4.361642 0.000000 1.489697 5.118078 2.478259 6.561181 4.255967 4.904153 2.869462 3.769793 7.523392 0.000000 1.489626 5.118558 2.478735 6.560481 4.905319 4.255061 3.770768 2.868618 7.215345 2.460200 0.000000 7.590939 3.643987 6.233870 2.505998 4.911324 3.904893 6.061663 5.273755 1.403581 8.666494 8.128243 0.000000 6.488276 3.058334 5.248572 2.502886 3.997720 3.432422 4.996052 4.555875 1.404285 7.550470 7.258837 2.427816 0.000000 6.560984 2.469903 5.148792 1.338289 3.055910 3.617244 4.401395 4.808617 2.464067 7.182878 7.444667 3.076042 3.574980 0.000000 8.518302 4.813925 7.230690 3.787838 6.079918 4.895072 7.165127 6.185594 2.426149 9.688365 8.977894 1.397595 2.798291 4.413166 0.000000 7.557123 4.388981 6.404844 3.785043 5.370921 4.530205 6.292482 5.590306 2.425989 8.708668 8.204094 2.798250 1.396667 4.771713 2.421252 0.000000 8.506534 5.117972 7.308190 4.288200 6.273876 5.160452 7.266867 6.326261 2.802943 9.710421 9.015621 2.423582 2.423553 5.113040 1.398276 1.399109 0.000000 4.613388 2.161722 3.420733 2.717746 1.090561 3.407318 2.149696 3.886275 3.960551 4.885181 5.871264 5.189366 4.283017 2.866562 6.379801 5.668098 6.582646 0.000000 4.615447 2.162113 3.422357 2.712084 3.407066 1.091332 3.887131 2.150740 2.784150 5.871433 4.886047 3.330187 3.294285 3.856891 4.183098 4.157355 4.541133 4.310064 0.000000 2.709511 3.408983 2.177839 4.647916 2.143072 3.882923 1.087332 3.425469 5.758576 2.532804 4.133728 7.013261 5.842869 5.091453 8.126185 7.143680 8.185650 2.457323 4.974209 0.000000 2.711629 3.409228 2.178711 4.644965 3.882991 2.142099 3.425458 1.087434 5.020367 4.131849 2.529787 5.767485 5.163351 5.710491 6.536434 6.014783 6.650189 4.973524 2.458619 4.338172 0.000000 2.127571 6.137289 3.399881 7.595423 5.314237 5.814110 3.922367 4.581588 8.486655 1.102191 2.623270 9.627121 8.427509 8.264276 10.591274 9.518856 10.545482 5.940833 6.726171 3.547632 4.751958 0.000000 2.180824 5.259230 2.849651 6.649921 4.388404 5.109827 3.102439 4.063181 7.751452 1.101008 2.866499 8.820812 7.967403 7.110571 9.937207 9.191512 10.106811 4.956911 6.066710 2.751956 4.454183 1.788683 0.000000 2.129792 5.030726 2.736569 6.404164 3.958446 5.083720 2.622461 4.138153 7.389384 1.104532 3.402116 8.627531 7.328560 6.966469 9.654125 8.517506 9.608255 4.396088 6.122915 1.945617 4.697017 1.771502 1.790359 0.000000 2.129680 5.030853 2.736834 6.402193 5.083370 3.958190 4.136720 2.624110 6.842974 3.402223 1.104589 7.678387 6.805301 7.420993 8.396585 7.611942 8.369633 6.120841 4.398680 4.694802 1.949589 3.582635 3.897132 4.208888 0.000000 2.180964 5.260802 2.850860 6.650199 5.113794 4.386359 4.068941 3.097245 7.405916 2.866159 1.101011 8.207610 7.648392 7.416669 9.133595 8.638689 9.333391 6.070814 4.954748 4.464021 2.737717 3.122996 2.846768 3.897039 1.790452 0.000000 2.127415 6.137467 3.400076 7.594646 5.814617 5.313627 4.581274 3.922709 8.231993 2.623680 1.102192 9.176654 8.183477 8.478365 9.987407 9.088753 9.950484 6.724846 5.942447 4.751710 3.547712 2.303795 3.124494 3.582431 1.771451 1.788699 0.000000 7.875862 3.895341 6.498706 2.716313 5.148370 4.173041 6.312868 5.539627 2.162646 8.889885 8.353941 1.088694 3.414514 2.918425 2.159953 3.886943 3.410346 5.397632 3.591491 7.258477 6.028210 9.883876 8.911550 8.909489 7.972141 8.290986 9.435781 0.000000 5.864765 2.859480 4.700003 2.708783 3.466518 3.350676 4.345092 4.255905 2.162587 6.842240 6.779527 3.414388 1.089740 3.794805 3.888011 2.161500 3.412371 3.722490 3.528722 5.090323 4.956358 7.690654 7.341487 6.519327 6.405847 7.274832 7.637829 4.313378 0.000000 6.394112 2.746407 5.041884 2.131747 2.919670 3.938951 4.159327 4.930271 3.468377 6.818607 7.323893 4.108645 4.507893 1.079427 5.469035 5.772571 6.176421 2.574566 4.367109 4.703644 5.883429 7.918877 6.613382 6.586994 7.456664 7.212496 8.330722 3.836111 4.561645 0.000000 7.627073 3.470832 6.210069 2.131713 4.097120 4.540421 5.461254 5.801463 2.731017 8.257914 8.491581 2.963184 3.864602 1.079617 4.183752 4.859883 4.992911 3.803180 4.611371 6.121626 6.656324 9.338993 8.180884 8.016527 8.422999 8.454224 9.533088 2.691491 4.263081 1.803795 0.000000 9.413872 5.725020 8.131397 4.660874 7.025352 5.737448 8.113098 7.020272 3.411717 10.602442 9.780692 2.156734 3.886719 5.130087 1.088431 3.407893 2.158886 7.323400 4.929573 9.092080 7.292566 11.506071 10.801817 10.619849 9.171302 9.865054 10.802643 2.485327 4.976434 6.154539 4.769116 0.000000 7.820152 5.082091 6.790001 4.657313 5.909515 5.178111 6.704053 6.068776 3.411900 8.964982 8.487344 3.886855 2.156139 5.672618 3.407834 1.088605 2.159638 6.195581 4.891887 7.482690 6.446168 9.697886 9.556500 8.721106 7.860771 9.038718 9.285931 4.975548 2.487510 6.629643 5.798396 4.307135 0.000000 9.394481 6.175565 8.253186 5.376006 7.321408 6.136834 8.271632 7.239549 3.890755 10.637645 9.842084 3.409141 3.408690 6.177650 2.159406 2.159734 1.087813 7.634808 5.464102 9.185483 7.473299 11.430456 11.077549 10.544773 9.127419 10.192172 10.741734 4.308522 4.310324 7.246730 5.994860 2.487280 2.487329 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1212145 0.2182736 0.2012142</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.90205 -9.89685 -9.89663 -9.89629 -9.89452 -9.89417 -9.89388 -9.89302 -9.89266 -9.89075 -9.89070 -9.87528 -0.85804 -0.78575 -0.76874 -0.72328 -0.67695 -0.67317 -0.66973 -0.64901 -0.64527 -0.59487 -0.55625 -0.54215 -0.53649 -0.52197 -0.49257 -0.47183 -0.45100 -0.42896 -0.41866 -0.41087 -0.40171 -0.39576 -0.39071 -0.38231 -0.37524 -0.36970 -0.36815 -0.35601 -0.35160 -0.33879 -0.33249 -0.32402 -0.31999 -0.31038 -0.29648 -0.28889 -0.28308 -0.25574 -0.23517 -0.22323 -0.21951 -0.20316 -0.16116</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.04544 -0.03333 -0.02422 -0.02221 0.02426 0.07472 0.08131 0.09577 0.10335 0.10751 0.11133 0.12025 0.12849 0.13523 0.13582 0.13994 0.14903 0.15525 0.15758 0.16741 0.16870 0.17353 0.17934 0.18700 0.19591 0.19913 0.20622 0.21116 0.21756 0.22272 0.22896 0.23623 0.24555 0.25197 0.25916 0.26708 0.27757 0.28498 0.29017 0.30433 0.31300 0.31551 0.32134 0.32452 0.33654 0.34287 0.34834 0.35084 0.35732 0.36057 0.36450 0.37039 0.37301 0.38075 0.38641 0.40317 0.40463 0.40574 0.41125 0.41441 0.42281 0.43367 0.43846 0.44563 0.44852 0.45364 0.45712 0.47506 0.48513 0.49795 0.50392 0.51814 0.52614 0.53219 0.54273 0.56338 0.58890 0.60286 0.61399 0.62445 0.63587 0.64876 0.65340 0.66832 0.67681 0.69945 0.70223 0.71489 0.74187 0.76488 0.76879 0.79798 0.83398 0.86279 0.88997 0.90433 0.90894 0.92436 0.93657 0.95440 0.96363 0.97981 1.00540 1.03053 1.04769 1.05326 1.06785 1.07956 1.08668 1.09099 1.10967 1.12981 1.13222 1.13983 1.17373 1.18249 1.21020 1.23481 1.24215 1.29256 1.30798 1.32713 1.36623 1.41650 1.49051 1.50488 1.55162 22.28553 22.42599 22.53245 22.54041 22.56803 22.58005 22.59459 22.60545 22.61867 22.66808 22.68856 22.69860 22.73941 22.75875 22.80304 22.81778 31.55878</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
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                        <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>
                     </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="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.15932 0.83094 0.82443 0.76863 0.92570 1.19079 0.91160 0.09596 0.40517 0.05878 1.17428 0.81385 0.74871 0.45352 0.89352 0.81727 0.92214 -0.07346 0.19840 -0.27059 1.17442 0.81403 0.76716 0.33012 0.83824 0.78630 0.94581 -0.04669 0.12816 -0.20056 1.17435 0.81385 0.75860 0.36447 0.89890 0.86731 0.84593 -0.20665 0.05511 0.08854 1.17436 0.81392 0.74996 0.56359 0.90752 0.77795 0.94026 0.11776 0.23053 0.19627 1.17436 0.81391 0.75087 0.56172 0.91900 0.77266 0.93448 0.11811 0.23662 0.14223 1.17429 0.81404 0.74568 0.52721 0.92019 0.81690 0.91321 0.11499 0.26168 0.07591 1.17429 0.81405 0.74684 0.51951 0.90888 0.81407 0.92750 0.06405 0.25975 0.12824 1.17435 0.81381 0.75384 0.46315 0.86572 0.92493 0.82246 -0.01321 -0.19806 0.10151 1.17427 0.81434 0.73408 0.70213 0.86412 0.94685 0.87215 0.16016 0.22805 0.14935 1.17427 0.81434 0.73398 0.70265 0.92742 0.94645 0.80938 0.20275 0.22760 0.10799 1.17437 0.81398 0.75238 0.54311 0.86506 0.94282 0.81954 0.11743 0.23615 0.17127 1.17436 0.81396 0.75307 0.54415 0.88381 0.92249 0.82021 0.15773 0.10279 0.22724 1.17435 0.81410 0.74864 0.62103 0.94722 0.86268 0.84358 0.31830 0.20263 0.23200 1.17439 0.81412 0.75516 0.51041 0.87475 0.92600 0.82135 0.15082 -0.00487 0.20637 1.17439 0.81411 0.75589 0.50608 0.86780 0.94247 0.81179 0.05395 0.15758 0.14109 1.17439 0.81414 0.75501 0.52158 0.87845 0.92204 0.82077 0.16569 0.01003 0.18763 0.51865 0.23070 0.51787 0.23533 0.52057 0.25853 0.52042 0.25747 0.51346 0.26124 0.51342 0.26277 0.51461 0.25358 0.51450 0.25270 0.51342 0.26279 0.51345 0.26124 0.51877 0.22502 0.51779 0.22977 0.52051 0.24489 0.52010 0.24545 0.52003 0.25192 0.51973 0.25149 0.51995 0.24959</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4694 -0.2127 0.6410</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5601</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1441 -100.7335 -95.6013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5098 -3.2254 -0.4957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3489 -8.2406 -3.1083 -1.5098 -3.2254 -0.4957</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.1912 6.8286 -2.5086 -33.3342 -11.4962 29.7977 7.3893 3.7652 -0.7021 -0.3292</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5366.4877 -711.9977 -835.4251 151.5952 43.0207 265.2748 111.4194 169.7352 112.7015 -1074.2124 -1065.0658 -253.2960 29.4035 50.8657 54.1187</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="4.228071"
                                 y3="-0.665967"
                                 z3="0.165964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.175193"
                                 y3="0.549356"
                                 z3="-0.577489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.90729"
                                 y3="-0.272043"
                                 z3="-0.07638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.216693"
                                 y3="1.027318"
                                 z3="-0.826191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.147494"
                                 y3="0.519991"
                                 z3="-1.615389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.604916"
                                 y3="0.138217"
                                 z3="0.715194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.475279"
                                 y3="0.123581"
                                 z3="-1.383457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.929243"
                                 y3="-0.257996"
                                 z3="0.969287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.344879"
                                 y3="0.406767"
                                 z3="-0.057039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.209752"
                                 y3="-0.658176"
                                 z3="-0.924632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.633306"
                                 y3="-1.088264"
                                 z3="1.511642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.441917"
                                 y3="1.193899"
                                 z3="0.390534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.363677"
                                 y3="-0.988933"
                                 z3="0.219902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.476653"
                                 y3="2.010004"
                                 z3="-1.745885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.528157"
                                 y3="0.606093"
                                 z3="1.074171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.450049"
                                 y3="-1.578852"
                                 z3="0.901499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.539186"
                                 y3="-0.784827"
                                 z3="1.331431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.845935"
                                 y3="0.78963"
                                 z3="-2.63443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.110989"
                                 y3="0.148388"
                                 z3="1.544899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.173687"
                                 y3="0.104982"
                                 z3="-2.224996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.204585"
                                 y3="-0.550751"
                                 z3="1.986462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.191722"
                                 y3="-0.971798"
                                 z3="-0.536348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.326295"
                                 y3="0.352882"
                                 z3="-1.365998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.928477"
                                 y3="-1.354721"
                                 z3="-1.741476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.050455"
                                 y3="-1.964849"
                                 z3="1.861798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.50474"
                                 y3="-0.276005"
                                 z3="2.25667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.697495"
                                 y3="-1.372467"
                                 z3="1.501992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.424818"
                                 y3="2.276138"
                                 z3="0.218808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.527713"
                                 y3="-1.611248"
                                 z3="-0.117711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.670028"
                                 y3="2.527948"
                                 z3="-2.275429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.500803"
                                 y3="2.309516"
                                 z3="-1.992387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.359617"
                                 y3="1.233285"
                                 z3="1.415952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.449007"
                                 y3="-2.657877"
                                 z3="1.09411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.380449"
                                 y3="-1.241823"
                                 z3="1.864825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,17,15,16,12,13,5,6,7,8,4,9,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s5;s3s6;s4;s1;s1;s9;s9;s4;s12;s13;s15s16;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.295993 0.000000 1.399418 2.896578 0.000000 5.787663 1.492530 4.388370 0.000000 3.750956 1.422488 2.468349 2.543540 0.000000 3.751749 1.422929 2.468973 2.546493 2.423172 0.000000 2.469084 2.474120 1.432342 3.841607 1.404972 2.811194 0.000000 2.469085 2.474071 1.431850 3.843525 2.810151 1.405486 2.445233 0.000000 6.663645 2.577200 5.295889 1.499828 3.825957 3.061006 5.007345 4.445602 0.000000 1.467364 5.188972 2.483941 6.644529 4.285692 4.952553 2.880800 3.809044 7.678494 0.000000 1.467446 5.188549 2.483377 6.645572 4.951332 4.285616 3.808838 2.880182 7.306911 2.540216 0.000000 7.895457 3.799471 6.532948 2.541612 5.053768 4.194845 6.269436 5.593953 1.422458 8.944899 8.466071 0.000000 6.599876 3.073764 5.327739 2.544632 4.239513 3.213771 5.217657 4.418711 1.423035 7.666563 7.115914 2.440588 0.000000 6.584821 2.495443 5.216698 1.370798 3.020483 3.727389 4.394054 4.910816 2.485233 7.245802 7.585667 3.015390 3.693880 0.000000 8.894633 4.985248 7.575009 3.841172 6.281255 5.166837 7.437800 6.515801 2.466995 10.021001 9.327091 1.411663 2.821144 4.385813 0.000000 7.767104 4.456350 6.563517 3.842515 5.645996 4.407469 6.574863 5.539499 2.466350 8.898009 8.121181 2.819450 1.411660 4.876763 2.442563 0.000000 8.845182 5.258268 7.595715 4.356394 6.536408 5.262466 7.576183 6.499944 2.857049 10.007380 9.179279 2.450437 2.451529 5.163338 1.414554 1.414757 0.000000 4.625994 2.176841 3.452529 2.753299 1.096398 3.420879 2.159472 3.906131 4.119566 4.905349 5.921197 5.263033 4.648882 2.770061 6.532095 6.047146 6.870698 0.000000 4.625157 2.178808 3.451857 2.759922 3.421884 1.095917 3.907003 2.158477 2.761020 5.921099 4.902932 3.677055 2.850214 4.019939 4.465697 3.814007 4.530496 4.335169 0.000000 2.724478 3.450032 2.197650 4.699233 2.156226 3.904409 1.093758 3.447294 5.936808 2.533558 4.185305 7.196732 6.151144 5.048200 8.393689 7.515594 8.539809 2.460653 5.000309 0.000000 2.724332 3.450002 2.196996 4.701751 3.903494 2.156326 3.447370 1.093693 5.078421 4.185336 2.532402 6.121582 4.917495 5.834329 6.892051 5.848848 6.779550 4.999520 2.458791 4.370987 0.000000 2.107771 6.205983 3.389502 7.678872 5.369729 5.831886 3.966030 4.576590 8.660470 1.101539 2.576138 9.917477 8.588775 8.316135 10.954420 9.767276 10.893849 6.006831 6.731313 3.622088 4.736995 0.000000 2.142675 5.214807 2.811625 6.599769 4.189570 5.164190 2.860276 4.167336 7.782236 1.109335 3.292103 8.981885 7.965627 7.012166 10.155233 9.268083 10.290686 4.676890 6.170835 2.330892 4.669113 1.786633 0.000000 2.145526 5.251104 2.833714 6.653944 4.222117 5.192040 2.886475 4.188848 7.670847 1.109741 3.277331 9.005799 7.560180 7.235129 10.059850 8.788359 9.970165 4.697101 6.201276 2.333198 4.686521 1.787386 1.793084 0.000000 2.143477 5.223888 2.815840 6.627307 5.166472 4.196347 4.168261 2.865216 7.085676 3.288702 1.109382 8.263046 6.692482 7.704788 8.990143 7.571574 8.686522 6.170265 4.678014 4.664205 2.328616 3.364860 4.173525 3.758559 0.000000 2.144683 5.240100 2.827540 6.628535 5.186284 4.213829 4.186754 2.879385 7.262004 3.280820 1.109667 8.294120 7.199433 7.551380 9.152574 8.173895 9.105359 6.200427 4.689528 4.690648 2.332211 3.336314 3.767516 4.162734 1.792901 0.000000 2.107918 6.205922 3.389312 7.680195 5.831120 5.369877 4.576751 3.965544 8.383080 2.576162 1.101528 9.557741 8.171496 8.570777 10.424092 9.169556 10.254953 6.732183 6.004442 4.737394 3.620822 2.135328 3.367489 3.333435 1.786930 1.787298 0.000000 8.199115 4.071356 6.831980 2.743609 5.230141 4.588667 6.481659 5.970848 2.176443 9.190944 8.827456 1.095912 3.433177 2.779603 2.176707 3.915054 3.442274 5.346963 4.155394 7.363856 6.542636 10.178271 9.099039 9.316834 8.750148 8.575792 9.908354 0.000000 5.839785 2.789175 4.632972 2.749675 3.733893 2.881400 4.542653 3.868256 2.178033 6.852219 6.394252 3.433851 1.095488 3.970771 3.916611 2.176055 3.442666 4.210973 2.804942 5.430402 4.413870 7.757179 7.238333 6.662193 5.929540 6.618991 7.408380 4.338666 0.000000 6.336630 2.740844 5.047076 2.156623 2.787640 4.034864 4.058270 5.004586 3.496540 6.822599 7.452801 4.070677 4.632880 1.095138 5.458801 5.889584 6.241338 2.334261 4.535388 4.543947 5.992121 7.896597 6.443126 6.833995 7.719122 7.428345 8.368244 3.724715 4.745979 0.000000 7.667446 3.501578 6.291502 2.157077 4.081005 4.657362 5.469049 5.915145 2.718517 8.330663 8.643994 2.794389 3.974014 1.095150 4.051616 4.939134 4.977723 3.731344 4.784775 6.092119 6.793603 9.404630 8.092234 8.287569 8.720316 8.591684 9.642602 2.396727 4.453505 1.865358 0.000000 9.853597 5.922472 8.534331 4.715235 7.213897 6.104579 8.393671 7.453248 3.455644 10.989427 10.259495 2.174995 3.917198 5.067337 1.096134 3.437910 2.180144 7.423698 5.361131 9.345953 7.792651 11.920876 11.077142 11.068514 9.948682 10.014504 11.360328 2.502826 5.012681 6.106937 4.576883 0.000000 7.985405 5.120098 6.889467 4.717144 6.210318 4.939232 6.998001 5.890720 3.454893 9.113080 8.243895 3.915513 2.174294 5.809033 3.437799 1.096081 2.180167 6.650852 4.384142 7.906322 6.099129 9.921941 9.598059 8.939855 7.570440 8.383731 9.245385 5.011112 2.501062 6.780066 5.924571 4.346855 0.000000 9.774528 6.327588 8.567109 5.452287 7.604599 6.249060 8.609769 7.429771 3.952985 10.966953 10.021158 3.444442 3.445379 6.233075 2.183192 2.183581 1.095937 7.945939 5.459144 9.576730 7.617422 11.821746 11.296711 10.922093 9.458579 9.939985 11.084654 4.348553 4.348620 7.317168 5.981843 2.515568 2.515885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1563195 0.2104381 0.1885704</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= 199 200 200 200 200 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 47379 LenC2= 8252 LenP2D= 27065.</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= 204 RedAO= T EigKep= 5.23D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 200 200 200 201 201 MxSgAt= 34 MxSgA2= 34.</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">-673.413889226642</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.520654576520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106765349877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.669105550796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148450974276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.670033827188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000928276392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.687372856653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017339029466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.687853479267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000480622614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.687925266339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071787072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.687936152928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010886589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.688022720108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086567180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.688022388751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000331357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.688023087761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000699010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.688023141660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.688023159661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.688023161320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.688023161353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.688023161357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-673.688023161</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">6.707399805839e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.733743373663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.304569454087e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 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">9.71529479e-01 -8.36717865e-02 2.52203215e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013568099 0.017898403 0.002488903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008812504 0.003381904 -0.006152966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012691707 -0.014777976 0.002522901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003331318 -0.014191161 0.012516674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373616 0.002798641 -0.006108968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004429391 -0.000905944 0.005710233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005138844 0.000002211 -0.004184211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002943169 -0.000281155 0.005693843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005453966 0.008794752 -0.004121229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006419317 -0.014207750 -0.001305614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006490160 -0.014291082 -0.000951280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002771933 0.005748585 0.000368347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004973675 -0.005647776 -0.001219044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004678079 0.017574544 -0.014653481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007173738 0.005692115 0.005045732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260135 -0.010068656 -0.001187459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008177629 -0.004556214 0.005240053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001922755 0.000325455 -0.003077320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001874669 0.000527289 0.002098888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001200446 -0.000286478 -0.003015952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022446 0.000450485 0.003114024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046787 -0.000414508 0.001743827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259196 0.007224768 0.000103743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002683986 0.000342194 0.001030533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002844835 0.000332052 0.000011214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327794 0.007229222 -0.000079979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000702013 -0.000423754 -0.001586491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001614613 0.004556753 -0.000074933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002838000 -0.001590347 -0.002040727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012071768 0.003848832 -0.002934328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012830292 -0.000126256 -0.000570585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003466449 0.002630708 0.003069867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680271 -0.005023838 -0.000394873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004098956 -0.002566017 0.002900655</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017898403</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006098434</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700925501365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700963187172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037685807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700963141894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700963351757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700963439548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700963445043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700963445298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700963445305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700963445309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-673.700963445</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.700712453079e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.708336237105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292274095479e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.700712453079D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2334.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T06:05:05.000+02:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.171301 0.322380 0.463020 0.339588 -0.472122 -0.423957 -0.364093 -0.357180 0.291511 -0.645478 -0.646811 -0.436100 -0.399811 -0.764524 -0.228521 -0.225143 -0.249734 0.250657 0.246796 0.220896 0.222115 0.225307 0.223808 0.231807 0.232808 0.223795 0.225308 0.256201 0.252443 0.234597 0.234453 0.228048 0.228780 0.230459</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.30116234e+00 -4.58879258e-01 2.96361669e-01</array>
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                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-673.7009634</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.511E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.68E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.1186653,-6.3849831,-4.7336822,-4.2925628,-2.3996203,-2.9057236</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3011623 -0.4588793 0.2963617</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="4.2280712"
                        y3="-0.66596693"
                        z3="0.16596437">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000061251 0.000014407 -0.000022117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000154207 0.000049934 -0.000002915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000120333 -0.000096904 0.000041631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000073225 -0.000101372 0.000081467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000083211 -0.000001944 0.000031270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069136 -0.000027042 -0.000034221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000068035 0.000028386 -0.000028410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000028512 0.000020544 -0.000009127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000060003 0.000034733 -0.000052976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010122 0.000063737 0.000016214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006586 0.000056601 0.000003100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000034001 -0.000025819 0.000018362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000039266 0.000016072 0.000034833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000030015 0.000054549 -0.000056314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026127 -0.000000122 -0.000011124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002226 0.000013295 -0.000014373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004624 -0.000016241 0.000002037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016078 -0.000011666 -0.000003740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015008 0.000005379 0.000010550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016267 0.000026490 0.000000552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007606 -0.000002819 0.000011315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012858 -0.000005876 -0.000018513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000239 -0.000013820 -0.000013930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009893 -0.000012011 -0.000020550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018814 -0.000022865 0.000004687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001397 -0.000024545 -0.000006386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013675 0.000002688 0.000003136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003485 -0.000006299 0.000020857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012721 -0.000007324 -0.000012201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000023504 -0.000001591 0.000026017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000024028 -0.000007713 0.000011985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003610 -0.000004290 -0.000003558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007052 0.000003245 -0.000001059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009294 0.000000201 -0.000006498</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.17519262"
                        y3="0.54935632"
                        z3="-0.57748858"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.90728987"
                        y3="-0.27204275"
                        z3="-0.07638004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.21669265"
                        y3="1.02731846"
                        z3="-0.82619114"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.14749442"
                        y3="0.5199909"
                        z3="-1.61538915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.60491604"
                        y3="0.13821712"
                        z3="0.71519411"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.47527897"
                        y3="0.12358107"
                        z3="-1.3834573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.92924305"
                        y3="-0.25799588"
                        z3="0.9692874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.34487938"
                        y3="0.40676742"
                        z3="-0.05703892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.20975195"
                        y3="-0.65817562"
                        z3="-0.92463212"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.63330585"
                        y3="-1.08826359"
                        z3="1.51164161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.44191656"
                        y3="1.19389872"
                        z3="0.39053418"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.36367686"
                        y3="-0.98893257"
                        z3="0.21990188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.47665315"
                        y3="2.01000392"
                        z3="-1.74588511"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.52815675"
                        y3="0.60609285"
                        z3="1.0741711"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45004945"
                        y3="-1.57885206"
                        z3="0.90149873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.53918616"
                        y3="-0.78482695"
                        z3="1.3314307"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.8459346"
                        y3="0.78962974"
                        z3="-2.63443046"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.11098886"
                        y3="0.14838843"
                        z3="1.54489926"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17368703"
                        y3="0.10498185"
                        z3="-2.22499584"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20458476"
                        y3="-0.55075105"
                        z3="1.98646234"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.19172179"
                        y3="-0.97179821"
                        z3="-0.53634849"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.32629539"
                        y3="0.35288227"
                        z3="-1.36599764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.92847731"
                        y3="-1.35472081"
                        z3="-1.74147612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.05045469"
                        y3="-1.96484945"
                        z3="1.86179766"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.50473955"
                        y3="-0.27600529"
                        z3="2.25666991"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.69749506"
                        y3="-1.37246703"
                        z3="1.50199172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.42481833"
                        y3="2.27613789"
                        z3="0.21880829"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.52771336"
                        y3="-1.61124802"
                        z3="-0.11771068"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.67002826"
                        y3="2.52794835"
                        z3="-2.27542941"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.50080303"
                        y3="2.30951591"
                        z3="-1.99238655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.35961652"
                        y3="1.23328506"
                        z3="1.4159516"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.44900698"
                        y3="-2.65787681"
                        z3="1.0941099"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.38044887"
                        y3="-1.24182322"
                        z3="1.86482477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,17,15,16,12,13,5,6,7,8,4,9,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s5;s3s6;s4;s1;s1;s9;s9;s4;s12;s13;s15s16;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292243</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17N)]</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="4.22807"
                        y3="-0.66597"
                        z3="0.16596"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.17519"
                        y3="0.54936"
                        z3="-0.57749"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.90729"
                        y3="-0.27204"
                        z3="-0.07638"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.21669"
                        y3="1.02732"
                        z3="-0.82619"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.14749"
                        y3="0.51999"
                        z3="-1.61539"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.60492"
                        y3="0.13822"
                        z3="0.71519"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.47528"
                        y3="0.12358"
                        z3="-1.38346"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.92924"
                        y3="-0.2580"
                        z3="0.96929"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.34488"
                        y3="0.40677"
                        z3="-0.05704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.20975"
                        y3="-0.65818"
                        z3="-0.92463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.63331"
                        y3="-1.08826"
                        z3="1.51164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.44192"
                        y3="1.1939"
                        z3="0.39053"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.36368"
                        y3="-0.98893"
                        z3="0.2199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.47665"
                        y3="2.0100"
                        z3="-1.74589"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.52816"
                        y3="0.60609"
                        z3="1.07417"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45005"
                        y3="-1.57885"
                        z3="0.9015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.53919"
                        y3="-0.78483"
                        z3="1.33143"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.84594"
                        y3="0.78963"
                        z3="-2.63443"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.11099"
                        y3="0.14839"
                        z3="1.5449"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17369"
                        y3="0.10498"
                        z3="-2.2250"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20459"
                        y3="-0.55075"
                        z3="1.98646"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.19172"
                        y3="-0.9718"
                        z3="-0.53635"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.3263"
                        y3="0.35288"
                        z3="-1.3660"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.92848"
                        y3="-1.35472"
                        z3="-1.74148"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.05046"
                        y3="-1.96485"
                        z3="1.8618"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.50474"
                        y3="-0.27601"
                        z3="2.25667"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.69749"
                        y3="-1.37247"
                        z3="1.50199"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.42482"
                        y3="2.27614"
                        z3="0.21881"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.52771"
                        y3="-1.61125"
                        z3="-0.11771"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.67003"
                        y3="2.52795"
                        z3="-2.27543"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.5008"
                        y3="2.30952"
                        z3="-1.99239"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.35962"
                        y3="1.23328"
                        z3="1.41595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.44901"
                        y3="-2.65788"
                        z3="1.09411"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.38045"
                        y3="-1.24182"
                        z3="1.86483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C16H17N"/>
               <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/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,17,15,16,12,13,5,6,7,8,4,9,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s5;s3s6;s4;s1;s1;s9;s9;s4;s12;s13;s15s16;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;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-12588.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=000292243-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">000292243</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000158 0.000048 0.053322 0.011779</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">-2.763760e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1072.2899279033</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="4.228071"
                                 y3="-0.665967"
                                 z3="0.165964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.175193"
                                 y3="0.549356"
                                 z3="-0.577489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.90729"
                                 y3="-0.272043"
                                 z3="-0.07638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.216693"
                                 y3="1.027318"
                                 z3="-0.826191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.147494"
                                 y3="0.519991"
                                 z3="-1.615389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.604916"
                                 y3="0.138217"
                                 z3="0.715194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.475279"
                                 y3="0.123581"
                                 z3="-1.383457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.929243"
                                 y3="-0.257996"
                                 z3="0.969287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.344879"
                                 y3="0.406767"
                                 z3="-0.057039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.209752"
                                 y3="-0.658176"
                                 z3="-0.924632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.633306"
                                 y3="-1.088264"
                                 z3="1.511642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.441917"
                                 y3="1.193899"
                                 z3="0.390534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.363677"
                                 y3="-0.988933"
                                 z3="0.219902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.476653"
                                 y3="2.010004"
                                 z3="-1.745885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.528157"
                                 y3="0.606093"
                                 z3="1.074171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.450049"
                                 y3="-1.578852"
                                 z3="0.901499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.539186"
                                 y3="-0.784827"
                                 z3="1.331431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.845935"
                                 y3="0.78963"
                                 z3="-2.63443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.110989"
                                 y3="0.148388"
                                 z3="1.544899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.173687"
                                 y3="0.104982"
                                 z3="-2.224996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.204585"
                                 y3="-0.550751"
                                 z3="1.986462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.191722"
                                 y3="-0.971798"
                                 z3="-0.536348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.326295"
                                 y3="0.352882"
                                 z3="-1.365998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.928477"
                                 y3="-1.354721"
                                 z3="-1.741476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.050455"
                                 y3="-1.964849"
                                 z3="1.861798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.50474"
                                 y3="-0.276005"
                                 z3="2.25667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.697495"
                                 y3="-1.372467"
                                 z3="1.501992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.424818"
                                 y3="2.276138"
                                 z3="0.218808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.527713"
                                 y3="-1.611248"
                                 z3="-0.117711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.670028"
                                 y3="2.527948"
                                 z3="-2.275429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.500803"
                                 y3="2.309516"
                                 z3="-1.992387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.359617"
                                 y3="1.233285"
                                 z3="1.415952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.449007"
                                 y3="-2.657877"
                                 z3="1.09411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.380449"
                                 y3="-1.241823"
                                 z3="1.864825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,17,15,16,12,13,5,6,7,8,4,9,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s5;s3s6;s4;s1;s1;s9;s9;s4;s12;s13;s15s16;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.295993 0.000000 1.399417 2.896577 0.000000 5.787663 1.492530 4.388370 0.000000 3.750956 1.422487 2.468349 2.543540 0.000000 3.751749 1.422929 2.468973 2.546493 2.423171 0.000000 2.469083 2.474119 1.432341 3.841607 1.404972 2.811193 0.000000 2.469085 2.474070 1.431849 3.843525 2.810150 1.405486 2.445232 0.000000 6.663645 2.577201 5.295889 1.499827 3.825957 3.061005 5.007345 4.445602 0.000000 1.467364 5.188972 2.483941 6.644530 4.285693 4.952553 2.880800 3.809044 7.678494 0.000000 1.467447 5.188549 2.483377 6.645573 4.951332 4.285617 3.808838 2.880182 7.306911 2.540216 0.000000 7.895458 3.799472 6.532949 2.541612 5.053768 4.194845 6.269436 5.593953 1.422459 8.944899 8.466072 0.000000 6.599876 3.073764 5.327739 2.544632 4.239513 3.213771 5.217657 4.418711 1.423035 7.666563 7.115914 2.440589 0.000000 6.584821 2.495443 5.216698 1.370798 3.020483 3.727389 4.394054 4.910816 2.485234 7.245802 7.585667 3.015390 3.693881 0.000000 8.894634 4.985248 7.575009 3.841172 6.281255 5.166838 7.437800 6.515801 2.466996 10.021001 9.327091 1.411663 2.821145 4.385813 0.000000 7.767104 4.456350 6.563517 3.842514 5.645996 4.407468 6.574862 5.539498 2.466349 8.898008 8.121181 2.819450 1.411660 4.876763 2.442564 0.000000 8.845182 5.258269 7.595715 4.356393 6.536408 5.262466 7.576182 6.499944 2.857049 10.007380 9.179279 2.450437 2.451529 5.163338 1.414554 1.414757 0.000000 4.625993 2.176840 3.452529 2.753299 1.096398 3.420879 2.159471 3.906130 4.119566 4.905349 5.921197 5.263033 4.648882 2.770061 6.532096 6.047146 6.870698 0.000000 4.625157 2.178808 3.451857 2.759922 3.421884 1.095917 3.907002 2.158477 2.761020 5.921099 4.902933 3.677055 2.850214 4.019939 4.465697 3.814006 4.530495 4.335168 0.000000 2.724478 3.450031 2.197650 4.699234 2.156226 3.904409 1.093758 3.447294 5.936807 2.533558 4.185306 7.196732 6.151144 5.048200 8.393689 7.515594 8.539809 2.460652 5.000309 0.000000 2.724332 3.450002 2.196996 4.701751 3.903493 2.156326 3.447369 1.093693 5.078421 4.185336 2.532402 6.121583 4.917495 5.834329 6.892052 5.848848 6.779550 4.999519 2.458792 4.370986 0.000000 2.107771 6.205983 3.389502 7.678873 5.369730 5.831886 3.966030 4.576590 8.660470 1.101539 2.576138 9.917477 8.588775 8.316135 10.954420 9.767275 10.893849 6.006831 6.731313 3.622088 4.736994 0.000000 2.142675 5.214806 2.811624 6.599769 4.189570 5.164190 2.860276 4.167336 7.782235 1.109335 3.292104 8.981885 7.965627 7.012166 10.155233 9.268082 10.290686 4.676889 6.170834 2.330891 4.669113 1.786634 0.000000 2.145525 5.251103 2.833714 6.653944 4.222117 5.192039 2.886474 4.188848 7.670846 1.109741 3.277332 9.005800 7.560180 7.235128 10.059850 8.788359 9.970164 4.697101 6.201275 2.333198 4.686521 1.787387 1.793084 0.000000 2.143477 5.223888 2.815840 6.627307 5.166473 4.196347 4.168261 2.865216 7.085675 3.288701 1.109381 8.263047 6.692483 7.704788 8.990144 7.571574 8.686523 6.170265 4.678014 4.664205 2.328616 3.364859 4.173525 3.758559 0.000000 2.144684 5.240101 2.827540 6.628535 5.186285 4.213829 4.186754 2.879386 7.262004 3.280820 1.109667 8.294121 7.199433 7.551380 9.152575 8.173895 9.105359 6.200427 4.689529 4.690648 2.332212 3.336313 3.767516 4.162734 1.792901 0.000000 2.107918 6.205922 3.389312 7.680195 5.831121 5.369877 4.576751 3.965545 8.383080 2.576162 1.101527 9.557742 8.171496 8.570777 10.424092 9.169555 10.254952 6.732183 6.004442 4.737394 3.620822 2.135328 3.367489 3.333435 1.786930 1.787297 0.000000 8.199115 4.071357 6.831980 2.743609 5.230140 4.588667 6.481659 5.970848 2.176444 9.190944 8.827456 1.095912 3.433178 2.779603 2.176707 3.915054 3.442274 5.346962 4.155394 7.363855 6.542636 10.178271 9.099039 9.316834 8.750148 8.575792 9.908354 0.000000 5.839784 2.789174 4.632972 2.749674 3.733892 2.881400 4.542652 3.868255 2.178033 6.852219 6.394252 3.433852 1.095488 3.970771 3.916612 2.176055 3.442667 4.210973 2.804942 5.430401 4.413870 7.757179 7.238332 6.662192 5.929540 6.618991 7.408379 4.338666 0.000000 6.336629 2.740844 5.047075 2.156623 2.787639 4.034863 4.058269 5.004585 3.496540 6.822599 7.452801 4.070677 4.632880 1.095138 5.458801 5.889584 6.241338 2.334261 4.535387 4.543947 5.992120 7.896597 6.443126 6.833995 7.719121 7.428344 8.368243 3.724714 4.745979 0.000000 7.667446 3.501579 6.291502 2.157077 4.081005 4.657362 5.469049 5.915145 2.718518 8.330664 8.643994 2.794389 3.974015 1.095150 4.051616 4.939135 4.977723 3.731344 4.784776 6.092119 6.793603 9.404630 8.092233 8.287568 8.720316 8.591684 9.642602 2.396727 4.453505 1.865359 0.000000 9.853598 5.922473 8.534332 4.715236 7.213897 6.104579 8.393672 7.453248 3.455645 10.989428 10.259496 2.174996 3.917199 5.067338 1.096134 3.437910 2.180144 7.423699 5.361131 9.345954 7.792652 11.920877 11.077142 11.068514 9.948683 10.014505 11.360329 2.502827 5.012682 6.106938 4.576884 0.000000 7.985405 5.120099 6.889467 4.717144 6.210318 4.939232 6.998001 5.890720 3.454893 9.113080 8.243895 3.915514 2.174294 5.809033 3.437799 1.096082 2.180167 6.650853 4.384142 7.906322 6.099129 9.921941 9.598058 8.939855 7.570440 8.383731 9.245385 5.011112 2.501062 6.780066 5.924572 4.346856 0.000000 9.774528 6.327589 8.567110 5.452287 7.604598 6.249060 8.609769 7.429771 3.952986 10.966954 10.021158 3.444442 3.445379 6.233075 2.183192 2.183582 1.095937 7.945940 5.459144 9.576730 7.617422 11.821746 11.296711 10.922093 9.458579 9.939985 11.084654 4.348553 4.348620 7.317168 5.981844 2.515568 2.515885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17N</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="-4.094537"
                                 y3="-0.536283"
                                 z3="-0.049892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.015199"
                                 y3="0.810707"
                                 z3="-0.063163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.765322"
                                 y3="-0.098617"
                                 z3="-0.052534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.391502"
                                 y3="1.306463"
                                 z3="-0.118531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.058184"
                                 y3="1.595798"
                                 z3="0.501888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.385305"
                                 y3="-0.451185"
                                 z3="-0.606649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.395319"
                                 y3="1.164625"
                                 z3="0.512195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7174"
                                 y3="-0.899405"
                                 z3="-0.610021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.513783"
                                 y3="0.318967"
                                 z3="0.003193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.147392"
                                 y3="0.313122"
                                 z3="0.518583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.437484"
                                 y3="-1.846278"
                                 z3="-0.615311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.704164"
                                 y3="0.470364"
                                 z3="-0.760654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.431256"
                                 y3="-0.77777"
                                 z3="0.906181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.669188"
                                 y3="2.640439"
                                 z3="-0.268493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.781483"
                                 y3="-0.430196"
                                 z3="-0.615161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.508377"
                                 y3="-1.678084"
                                 z3="1.054597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.690241"
                                 y3="-1.508665"
                                 z3="0.295631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.808109"
                                 y3="2.556115"
                                 z3="0.968087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.38634"
                                 y3="-1.087242"
                                 z3="-1.055009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.151156"
                                 y3="1.804538"
                                 z3="0.976446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.943562"
                                 y3="-1.872868"
                                 z3="-1.054299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.122533"
                                 y3="-0.186655"
                                 z3="0.40584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.207117"
                                 y3="1.294103"
                                 z3="0.004059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.986783"
                                 y3="0.50607"
                                 z3="1.599555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.909278"
                                 y3="-2.67127"
                                 z3="-0.094628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.185958"
                                 y3="-1.910161"
                                 z3="-1.694207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.520259"
                                 y3="-2.019144"
                                 z3="-0.510063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.768729"
                                 y3="1.287447"
                                 z3="-1.488137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.522458"
                                 y3="-0.910032"
                                 z3="1.503414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.874684"
                                 y3="3.377619"
                                 z3="-0.425511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.695168"
                                 y3="3.021455"
                                 z3="-0.229176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.686527"
                                 y3="-0.298085"
                                 z3="-1.219274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.427559"
                                 y3="-2.509333"
                                 z3="1.764449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.524725"
                                 y3="-2.210285"
                                 z3="0.407192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,17,15,16,12,13,5,6,7,8,4,9,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s5;s3s6;s4;s1;s1;s9;s9;s4;s12;s13;s15s16;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1563195 0.2104381 0.1885704</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= 9316 NPrTT= 47379 LenC2= 8252 LenP2D= 27065.</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= 204 RedAO= T EigKep= 5.23D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 200 201 201 201 201 MxSgAt= 34 MxSgA2= 34.</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">-673.440692872608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.537823826395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097130953787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.673100088992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135276262596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.480594547703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.192505541289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.678051165999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197456618296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700581128258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022529962260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700872213370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291085112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700876259192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004045822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700881723740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005464548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700916257924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034534184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700916836607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000578682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700916618498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700917008661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000390163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700917017407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700917018530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700917018673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.700917018702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-673.700917019</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.700715650569e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.708337092106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292274682127e+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=223078219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146254 IEndB=      146254 NGot=   939524096 MDV=   720753338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753338 LenY=   720711281</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=  20910 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523548 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=222941989.</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= 20910 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 6.41D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 1.41D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 6.45D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 2.17D-04 1.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 2.67D-08 1.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.66D-12 8.68D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 8.12D-16 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 486 with 105 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 193.66 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">286.130 6.122 184.191 -14.903 -4.467 110.667</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">484.347 28.500 396.871 -44.848 -13.834 201.089</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">PT2145.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T06:14:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-14.02145 -9.94041 -9.93078 -9.93060 -9.90789 -9.90666 -9.90019 -9.89979 -9.89951 -9.89693 -9.89623 -9.89535 -9.89405 -9.89327 -9.89214 -9.89141 -9.87743 -0.86575 -0.77562 -0.75972 -0.71573 -0.67530 -0.67011 -0.66583 -0.65406 -0.64143 -0.59566 -0.55321 -0.53586 -0.53223 -0.51960 -0.48619 -0.47173 -0.45194 -0.43371 -0.41775 -0.41427 -0.39749 -0.39417 -0.38467 -0.38212 -0.36779 -0.36603 -0.36524 -0.36442 -0.35367 -0.34026 -0.33571 -0.31823 -0.31638 -0.31322 -0.29467 -0.28712 -0.28150 -0.26305 -0.23363 -0.21988 -0.21446 -0.19655 -0.15561</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.05428 -0.03418 -0.02295 -0.02122 0.03334 0.07003 0.08109 0.09448 0.10067 0.10418 0.10912 0.12298 0.12551 0.13319 0.13734 0.14012 0.14104 0.14593 0.15658 0.15921 0.16246 0.16910 0.18221 0.18300 0.19062 0.19598 0.20548 0.21142 0.21539 0.22016 0.22396 0.23443 0.23706 0.24129 0.26315 0.27108 0.27930 0.29295 0.29761 0.31582 0.31869 0.32092 0.32234 0.32550 0.33588 0.34097 0.34665 0.34997 0.35422 0.36007 0.36289 0.36702 0.38023 0.38442 0.38490 0.39395 0.39841 0.40382 0.40815 0.41175 0.42564 0.43057 0.43441 0.43827 0.44407 0.45242 0.45788 0.46660 0.47792 0.49211 0.50716 0.51385 0.52349 0.53030 0.54678 0.57210 0.58657 0.59305 0.60780 0.61113 0.62618 0.63767 0.64544 0.66005 0.67059 0.68224 0.69068 0.71884 0.75007 0.75836 0.76645 0.80377 0.83793 0.87514 0.90430 0.91196 0.91837 0.92711 0.93905 0.96018 0.97609 0.99305 1.00317 1.02360 1.04381 1.05442 1.06851 1.07853 1.09675 1.10378 1.12449 1.12784 1.12917 1.13765 1.16509 1.17395 1.18498 1.22904 1.24790 1.29306 1.30874 1.33299 1.34257 1.40255 1.48424 1.50462 1.56952 22.28457 22.42890 22.52462 22.53474 22.56383 22.56924 22.59170 22.60615 22.61955 22.65982 22.67832 22.69070 22.73159 22.75865 22.78455 22.80233 31.55496</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.152299 0.323906 0.398046 0.344827 -0.446284 -0.401828 -0.363919 -0.366851 0.287635 -0.646547 -0.646512 -0.424451 -0.392962 -0.752140 -0.230640 -0.233317 -0.247952 0.238570 0.250035 0.233773 0.235065 0.215675 0.234773 0.232174 0.233842 0.233620 0.215496 0.248894 0.258701 0.223005 0.223959 0.223179 0.224128 0.226398</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <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">-0.152299 0.323906 0.398046 0.344827 -0.207714 -0.151794 -0.130146 -0.131786 0.287635 0.036075 0.036447 -0.175556 -0.134262 -0.305176 -0.007461 -0.009189 -0.021554</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.31174227e+00 -5.20532088e-01 2.10281607e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86130401e+02 6.12164082e+00 1.84190628e+02 -1.49025709e+01 -4.46707609e+00 1.10667115e+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">-13.5632 -4.0790 -0.0006 -0.0003 0.0003 5.3262 36.2766 50.8839 55.1689</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">36.2640 50.8668 55.1589 84.4128 85.2915 105.0152 158.4093 172.2700 195.7981 219.3857 243.4234 277.5420 305.7449 358.8235 393.6897 408.7584 422.9912 453.4222 475.2834 502.9242 548.2333 569.0542 612.9587 626.5141 645.3219 667.3017 681.7315 706.4686 746.8008 751.2392 783.5715 808.1867 822.6931 832.0267 857.1221 909.0745 929.0238 942.9282 948.1114 960.7907 980.7425 988.9618 994.8532 995.6991 1024.4346 1056.4849 1070.4911 1087.5035 1109.0430 1109.4222 1134.9805 1152.4655 1168.6145 1171.4300 1190.9945 1209.8709 1262.6681 1307.7832 1320.0776 1332.9337 1361.3609 1369.5213 1373.5726 1417.9044 1426.4878 1434.8834 1440.2924 1458.8758 1462.9924 1474.2024 1481.7328 1492.7866 1505.8023 1527.9832 1551.4743 1578.4882 1607.2414 1608.9290 1630.9335 2935.4055 2943.7758 2999.9902 3002.7590 3093.2058 3102.1822 3103.2804 3119.9214 3127.3933 3127.7238 3133.0890 3141.0858 3149.0959 3160.1838 3162.8139 3164.8487 3204.6811</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.5768 4.0950 3.4569 2.4835 2.6748 2.0624 2.6213 3.6041 1.1930 2.3836 4.1867 3.5163 3.3145 4.2117 3.3259 2.8829 3.0063 3.3175 3.4144 3.1921 3.3781 3.4490 5.7968 4.8711 4.5161 4.1691 1.2743 1.5763 3.2530 4.4212 1.9248 1.2532 1.9405 2.6493 1.2453 1.4002 1.4429 2.8644 1.4020 1.3426 1.4130 5.2350 1.4003 2.7343 2.3870 1.4905 1.7487 1.6518 1.2441 1.3137 1.4841 2.7734 1.6970 1.0545 1.1148 1.1459 2.9068 1.7249 1.3753 2.2058 3.2998 5.2506 6.3864 1.5227 1.5391 1.9247 1.9357 1.2174 1.0404 1.0462 2.2812 1.0889 1.1253 2.5538 6.1075 5.3738 5.0970 5.6787 6.0818 1.0369 1.0396 1.0991 1.1028 1.0959 1.0611 1.0938 1.0843 1.0880 1.0876 1.0881 1.0922 1.0961 1.0934 1.1013 1.0947 1.1140</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0028 0.0062 0.0062 0.0104 0.0115 0.0134 0.0388 0.0630 0.0269 0.0676 0.1462 0.1596 0.1826 0.3195 0.3037 0.2838 0.3169 0.4019 0.4544 0.4757 0.5982 0.6580 1.2832 1.1265 1.1081 1.0938 0.3490 0.4635 1.0689 1.4701 0.6963 0.4823 0.7738 1.0806 0.5390 0.6818 0.7338 1.5005 0.7425 0.7302 0.8008 3.0167 0.8166 1.5972 1.4760 0.9802 1.1807 1.1510 0.9016 0.9526 1.1264 2.1703 1.3654 0.8526 0.9317 0.9883 2.7305 1.7382 1.4121 2.3090 3.6032 5.8022 7.0992 1.8037 1.8453 2.3347 2.3658 1.5266 1.3120 1.3397 2.9509 1.4296 1.5033 3.5130 8.6617 7.8888 7.7576 8.6610 9.5314 5.2643 5.3080 5.8280 5.8585 6.1777 6.0165 6.2063 6.2183 6.2698 6.2685 6.2928 6.3489 6.4045 6.4338 6.4911 6.4601 6.7405</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.5373 1.2926 0.1515 0.1654 4.6030 0.3810 0.5328 0.2827 0.2950 1.7006 0.3747 0.0472 3.2914 2.5051 0.6132 0.0519 0.3651 1.6858 6.0328 8.7015 9.3502 12.5934 1.4785 7.3913 5.1321 0.2386 2.4354 52.6032 3.4275 3.2321 52.5025 1.8950 72.2263 6.2187 0.7726 69.7818 3.1015 20.1081 1.9798 1.8020 0.5521 0.1051 0.1109 0.5244 13.1301 26.4902 4.0497 5.6412 0.2385 0.9520 2.1103 14.7706 2.3081 0.0131 5.1260 45.3828 31.9446 18.8276 4.0523 28.8413 164.0632 36.1400 0.4471 4.7210 8.3943 12.3892 0.2929 10.9563 0.0617 21.1467 12.9054 1.7634 34.1586 247.8812 3.3145 7.8302 63.9568 15.1341 243.9939 113.9548 111.9445 3.8890 89.6798 4.2884 3.6544 50.8088 2.5732 8.3146 2.0473 17.5173 22.3785 38.1363 27.8245 24.5639 7.9984 23.3931</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">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</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">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</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">223.13610</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 0.00461 -0.00234 -0.00459 0.99996 0.0079 0.00238 -0.00789 0.99997</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.282267</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.298076</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.299020</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.238316</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-673.418650</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-673.402841</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-673.401897</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-673.462601</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">187.045</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.564</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">127.761</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.110</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.215</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">185.268</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">55.602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">52.435</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.623</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.786</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.765</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.359</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.569</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.411</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.172</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.964</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.778</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.549</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.385</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.557</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.127</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.484</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.986</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.451</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.931</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.420</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.353</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.785</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.832</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.858</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.144</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.548</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.098</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.428</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.216005</scalar>
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                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.131012e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.117310</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.690797</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.405164e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.607631</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.214632</scalar>
                     </list>
                  </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">-3.3341 -1.3231 0.0534</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5874</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.1483 -94.6761 -103.8551</array>
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                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N/c1-13(14-7-5-4-6-8-14)15-9-11-16(12-10-15)17(2)3/h4-12H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,17,15,16,12,13,5,6,7,8,4,9,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s5;s3s6;s4;s1;s1;s9;s9;s4;s12;s13;s15s16;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
