<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114785</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-4.0009"
                        y3="0.0022"
                        z3="-0.0452"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.5812"
                        y3="-0.0202"
                        z3="0.6271"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.1476"
                        y3="0.0141"
                        z3="-0.4906"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-6.2474"
                        y3="-0.6928"
                        z3="-0.0279"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-6.1742"
                        y3="0.7158"
                        z3="-0.5910"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.8161"
                        y3="-1.2024"
                        z3="-0.1805"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.8151"
                        y3="1.2137"
                        z3="-0.1044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6325"
                        y3="-0.0035"
                        z3="0.1194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8848"
                        y3="-1.2141"
                        z3="0.1722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8840"
                        y3="1.2008"
                        z3="0.2467"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5000"
                        y3="-1.2198"
                        z3="0.3390"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4990"
                        y3="1.1950"
                        z3="0.4135"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1928"
                        y3="-0.0153"
                        z3="0.4596"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5430"
                        y3="0.0095"
                        z3="-0.3228"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2286"
                        y3="-1.2004"
                        z3="-0.2773"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2284"
                        y3="1.2145"
                        z3="-0.2029"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.6135"
                        y3="-1.2055"
                        z3="-0.1099"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.6132"
                        y3="1.2093"
                        z3="-0.0357"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.3057"
                        y3="-0.0008"
                        z3="0.0108"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.5223"
                        y3="-0.6561"
                        z3="1.0332"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.9738"
                        y3="-1.3233"
                        z3="-0.5482"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.1912"
                        y3="0.6802"
                        z3="-1.6870"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.9976"
                        y3="1.3526"
                        z3="-0.2561"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6046"
                        y3="-1.9484"
                        z3="0.5927"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.6663"
                        y3="-1.6496"
                        z3="-1.1697"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.4211"
                        y3="1.9573"
                        z3="-0.8051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.8992"
                        y3="1.6603"
                        z3="0.8928"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.3822"
                        y3="-2.1765"
                        z3="0.0760"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.3820"
                        y3="2.1674"
                        z3="0.2232"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.0309"
                        y3="-2.1677"
                        z3="0.3731"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.0323"
                        y3="2.1385"
                        z3="0.5088"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.6972"
                        y3="-2.1437"
                        z3="-0.3712"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6968"
                        y3="2.1616"
                        z3="-0.2386"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.1527"
                        y3="-2.1476"
                        z3="-0.0738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.1524"
                        y3="2.1474"
                        z3="0.0582"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.3839"
                        y3="-0.0047"
                        z3="0.1410"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1912999999999</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/C16H17N3/c1-2-6-14(7-3-1)17-18-15-8-10-16(11-9-15)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,4,5,15,16,11,12,9,10,6,7,14,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.2,18.2/rA:36NN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s4;s1s5;s1;s8;s8;s9;s10;s2s11s12;s3;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s15;s16;s17;s18;s19;/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-10709.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=000114785.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=28GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000114785</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 14 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="36">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">2 2 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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 7 8 3 13 14 5 6 20 21 7 22 23 24 25 26 27 9 10 11 28 12 29 13 30 13 31 15 16 17 32 18 33 19 34 19 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4608 1.4609 1.3783 1.2535 1.3985 1.4055 1.5187 1.527 1.0967 1.0936 1.527 1.0967 1.0935 1.095 1.0959 1.0951 1.0959 1.4239 1.4237 1.3948 1.0876 1.395 1.0876 1.3948 1.087 1.3948 1.087 1.3914 1.3915 1.395 1.0867 1.3949 1.0867 1.3946 1.0861 1.395 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 6 7 3 2 5 5 5 6 6 20 4 4 4 7 7 22 1 1 1 4 4 24 1 1 1 5 5 26 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 2 2 11 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 8 8 13 14 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 9 10 10 11 28 28 12 29 29 13 30 30 13 31 31 11 12 12 15 16 16 17 32 32 18 33 33 19 34 34 19 35 35 18 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">111.6588 124.1738 124.1674 109.981 110.0034 103.1381 109.8623 112.9762 110.0479 112.4991 108.2471 103.1299 109.8569 112.9722 110.0494 112.5026 108.2587 103.8058 112.8672 110.1104 109.7454 110.7646 109.4485 103.8015 112.8634 110.1122 109.7391 110.7653 109.4594 121.9583 121.9495 116.0922 121.9552 120.5912 117.4525 121.9485 120.6064 117.4438 119.9974 119.4868 120.5158 119.9982 119.4815 120.5201 120.0311 119.9604 120.0085 119.7335 119.7688 120.4976 119.7544 120.7313 119.5143 119.7436 120.7281 119.5283 119.9979 120.0019 120.0002 120.0038 120.0014 119.9947 120.0027 120.0014 119.996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 13 3 3 2 2 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 10 10 1 1 9 9 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 31 3 3 16 16 3 3 15 15 14 14 32 32 14 14 33 33 15 15 34 34 16 16 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 3 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 24 25 4 24 25 5 26 27 5 26 27 9 10 9 10 14 11 12 15 16 7 22 23 7 22 23 7 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 2 12 2 12 2 11 2 11 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-11.8813 -130.6452 106.7228 168.0562 49.2924 -73.3397 -11.9161 -130.6678 106.6873 168.1463 49.3947 -73.2503 -0.0042 -179.9981 179.9257 -0.0682 179.9866 89.9974 -90.0174 90.0027 -89.9716 -38.204 79.0881 -159.9213 79.0931 -163.6148 -42.6242 -159.9246 -42.6325 78.3581 30.8826 151.7705 -87.2701 -86.2835 34.6043 155.5637 152.9247 -86.1875 34.7719 30.9001 151.7779 -87.2527 -86.2561 34.6216 155.591 152.9339 -86.1883 34.781 -179.9892 0.4072 0.0051 -179.5985 179.9902 0.4029 -0.0041 -179.5913 -0.0049 -179.96 179.6106 -0.3446 0.0029 -179.8671 179.6026 -0.2674 179.9887 0.0034 -0.0566 179.9581 -179.9877 -0.0024 -0.1191 179.8662 -179.9587 0.0661 0.0154 -179.9598 179.9674 -0.0683 -0.0067 179.9576 -0.0159 179.9986 179.9595 -0.026 -0.0015 179.9927 -179.9662 0.0279 0.0078 -179.9922 179.9934 -0.0066 0.0009 -179.9991 -179.9933 0.0067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9019 LenP2D= 28972.</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= 224 RedAO= T EigKep= 4.70D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 21 out of a maximum of 209</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00461 0.00505 0.00718 0.01074 0.01157 0.01539 0.01833 0.01914 0.01947 0.02009 0.02101 0.02127 0.02136 0.02144 0.02155 0.02156 0.02160 0.02168 0.02180 0.02181 0.02235 0.02344 0.02391 0.02447 0.02639 0.03097 0.04679 0.04982 0.05276 0.05638 0.05990 0.06174 0.06209 0.06901 0.06920 0.07341 0.08261 0.08348 0.09078 0.10076 0.11346 0.14115 0.15190 0.15959 0.15988 0.16000 0.16002 0.16007 0.16014 0.16056 0.19621 0.20909 0.21820 0.22007 0.22237 0.22477 0.22654 0.22971 0.23666 0.24986 0.25007 0.26070 0.27506 0.28023 0.28581 0.29411 0.30540 0.34024 0.34047 0.34144 0.34150 0.34235 0.34284 0.34400 0.34415 0.34860 0.35093 0.35125 0.35172 0.35181 0.35214 0.35234 0.35266 0.35271 0.35292 0.36089 0.39480 0.40394 0.41433 0.42435 0.43163 0.43925 0.44506 0.45863 0.46322 0.46443 0.46672 0.47121 0.48288 0.49080 0.50295 0.78271</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.04655081D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00114353 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000052 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.80011 2.79947 2.61670 2.48839 2.67701 2.70789 2.92914 2.92328 2.08876 2.08381 2.92350 2.08877 2.08378 2.09064 2.09900 2.09123 2.09927 2.71879 2.71040 2.64006 2.06862 2.64675 2.06706 2.70015 2.06858 2.68952 2.07002 2.69377 2.68513 2.65987 2.06796 2.66580 2.06990 2.68123 2.07187 2.67413 2.07072 2.07101 1.95948 2.16477 2.15893 2.00845 1.99253 1.80553 1.92205 1.97189 1.91852 1.95832 1.88688 1.80578 1.92206 1.97177 1.91878 1.95818 1.88665 1.81007 1.93650 1.93613 1.95569 1.94479 1.88133 1.81154 1.93617 1.93463 1.95614 1.94596 1.88013 2.11022 2.11345 2.05951 2.11247 2.08875 2.08188 2.10265 2.09677 2.08369 2.10646 2.11263 2.06408 2.11765 2.10826 2.05726 2.19161 2.02394 2.06763 2.18388 2.01219 2.08711 2.08971 2.06880 2.12468 2.10016 2.06110 2.12193 2.10452 2.09044 2.08822 2.09489 2.09272 2.09558 2.08998 2.09570 2.09750 -0.20708 -2.30987 1.88262 2.93204 0.82925 -1.26143 -0.19353 -2.29755 1.89765 2.95052 0.84649 -1.24149 0.08157 -3.06087 -3.06277 0.07798 3.14089 -0.00705 3.13519 -0.01073 3.13088 -0.64186 1.40825 -2.76350 1.40781 -2.82526 -0.71382 -2.76357 -0.71345 1.39798 0.52050 2.61025 -1.56328 -1.53164 0.55811 2.66776 2.65131 -1.54213 0.56752 0.51267 2.60315 -1.57079 -1.53974 0.55074 2.65999 2.64341 -1.54930 0.55995 -3.13969 0.01608 0.00272 -3.12469 3.14155 0.01314 -0.00087 -3.12928 -0.00211 -3.13836 3.12535 -0.01089 -0.00160 -3.13784 3.12691 -0.00933 -3.14130 -0.00037 -0.00491 3.13602 -3.13996 0.00224 -0.00357 3.13863 3.14142 -0.00057 -0.00019 3.14101 -3.14135 0.00061 0.00025 -3.14097 -0.00013 -3.14144 -3.14131 0.00056 0.00001 -3.14159 3.14121 -0.00038 0.00039 -3.14141 -3.14148 -0.00010 -0.00033 3.14147 3.14127 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">0.00000 0.00000 -0.00006 -0.00039 0.00013 0.00004 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00006 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00005 -0.00010 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00009 -0.00004 -0.00004 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">0.00002 0.00001 -0.00003 0.00004 0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00015 -0.00029 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00005 0.00005 -0.00003 -0.00004 -0.00004 0.00000 0.00010 0.00001 -0.00004 -0.00007 0.00000 0.00007 -0.00004 -0.00004 0.00008 -0.00006 -0.00002 0.00008 0.00002 0.00006 -0.00008 0.00003 0.00007 -0.00010 0.00011 -0.00009 -0.00002 -0.00019 0.00015 0.00004 0.00000 -0.00002 0.00003 -0.00006 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00006 0.00000 -0.00003 -0.00006 0.00001 0.00000 -0.00008 -0.00001 -0.00001 -0.00008 -0.00001 -0.00030 -0.00012 -0.00030 -0.00012 0.00057 -0.00087 -0.00080 0.00214 0.00220 -0.00007 -0.00008 -0.00005 -0.00009 -0.00010 -0.00007 -0.00005 -0.00006 -0.00003 0.00005 0.00003 0.00005 0.00006 0.00004 0.00006 0.00006 0.00004 0.00006 0.00004 0.00001 0.00005 0.00002 0.00000 0.00004 0.00003 0.00001 0.00004 0.00013 -0.00003 -0.00004 -0.00020 -0.00005 -0.00010 0.00013 0.00007 -0.00010 0.00000 0.00006 0.00016 -0.00007 -0.00011 -0.00002 -0.00006 0.00022 0.00015 0.00013 0.00006 -0.00013 -0.00007 -0.00009 -0.00003 -0.00009 -0.00008 -0.00015 -0.00014 0.00008 0.00007 0.00013 0.00012 0.00007 0.00010 0.00007 0.00010 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00007 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">0.00003 0.00004 -0.00006 -0.00049 0.00029 0.00021 0.00002 -0.00006 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00014 -0.00002 -0.00008 -0.00001 -0.00015 -0.00011 -0.00004 0.00001 0.00015 -0.00005 -0.00001 -0.00001 -0.00009 0.00001 -0.00001 0.00008 -0.00006 -0.00002 0.00022 0.00000 -0.00006 0.00007 0.00004 -0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00011 -0.00002 0.00005 0.00011 -0.00011 0.00007 -0.00014 -0.00001 0.00002 0.00008 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00004 0.00001 0.00003 -0.00006 -0.00004 0.00009 -0.00003 -0.00005 0.00008 -0.00013 0.00004 0.00010 -0.00024 0.00021 0.00004 -0.00001 0.00006 -0.00005 -0.00002 0.00027 -0.00025 0.00005 -0.00014 0.00009 0.00000 0.00001 -0.00001 -0.00006 0.00014 -0.00008 -0.00018 -0.00023 -0.00034 -0.00049 -0.00054 -0.00065 0.00001 -0.00001 -0.00007 0.00031 0.00030 0.00024 0.00001 0.00011 -0.00033 -0.00024 -0.00107 -0.00162 -0.00117 -0.00094 -0.00026 -0.00032 -0.00035 -0.00034 -0.00034 -0.00037 -0.00036 -0.00024 -0.00027 -0.00026 0.00026 0.00022 0.00031 0.00022 0.00018 0.00028 0.00024 0.00020 0.00029 0.00017 0.00011 0.00023 0.00019 0.00014 0.00025 0.00023 0.00018 0.00029 0.00024 0.00027 0.00015 0.00018 -0.00009 -0.00008 0.00000 0.00000 0.00002 -0.00018 -0.00002 -0.00021 -0.00031 0.00011 -0.00032 0.00011 0.00014 -0.00032 0.00033 -0.00013 0.00006 0.00047 -0.00036 0.00006 0.00043 0.00066 -0.00028 -0.00005 -0.00016 -0.00054 0.00048 0.00010 0.00003 -0.00026 -0.00020 -0.00049 -0.00043 -0.00027 -0.00004 0.00012 0.00001 -0.00007 0.00030 0.00022 0.00018 0.00027 0.00003 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">0.00004 0.00005 -0.00008 -0.00045 0.00033 0.00019 0.00004 -0.00009 0.00002 0.00000 -0.00007 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00010 -0.00002 -0.00006 -0.00001 -0.00014 -0.00013 0.00002 0.00002 0.00014 -0.00005 -0.00003 0.00000 -0.00005 0.00002 -0.00001 0.00010 -0.00008 -0.00002 0.00008 -0.00029 -0.00007 0.00007 0.00006 -0.00004 -0.00007 0.00004 0.00001 0.00000 0.00006 -0.00004 -0.00003 0.00000 -0.00014 -0.00005 0.00005 0.00016 -0.00006 0.00004 -0.00017 -0.00005 0.00002 0.00018 0.00001 0.00001 -0.00008 -0.00002 0.00010 -0.00004 0.00000 0.00004 -0.00010 -0.00001 0.00011 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00005 0.00008 -0.00044 0.00035 0.00008 -0.00001 0.00003 -0.00002 -0.00008 0.00027 -0.00018 0.00003 -0.00014 0.00011 0.00005 -0.00004 -0.00002 -0.00007 0.00014 -0.00007 -0.00021 -0.00029 -0.00034 -0.00052 -0.00060 -0.00064 0.00000 -0.00008 -0.00007 0.00031 0.00022 0.00023 -0.00029 -0.00002 -0.00063 -0.00036 -0.00051 -0.00249 -0.00197 0.00120 0.00193 -0.00038 -0.00043 -0.00038 -0.00043 -0.00047 -0.00043 -0.00029 -0.00033 -0.00029 0.00031 0.00025 0.00036 0.00028 0.00022 0.00034 0.00030 0.00024 0.00035 0.00020 0.00013 0.00027 0.00022 0.00014 0.00029 0.00026 0.00019 0.00033 0.00037 0.00024 0.00010 -0.00002 -0.00014 -0.00019 0.00013 0.00008 -0.00008 -0.00018 0.00004 -0.00005 -0.00039 0.00000 -0.00034 0.00005 0.00036 -0.00017 0.00045 -0.00008 -0.00007 0.00041 -0.00045 0.00003 0.00034 0.00057 -0.00042 -0.00019 -0.00008 -0.00047 0.00061 0.00022 0.00011 -0.00015 -0.00014 -0.00040 -0.00047 -0.00028 -0.00007 0.00011 0.00003 -0.00005 0.00029 0.00021 0.00015 0.00023 -0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.80016 2.79952 2.61662 2.48794 2.67734 2.70808 2.92918 2.92319 2.08878 2.08380 2.92342 2.08879 2.08377 2.09065 2.09902 2.09126 2.09927 2.71876 2.71036 2.64007 2.06864 2.64677 2.06708 2.70004 2.06856 2.68946 2.07001 2.69362 2.68500 2.65989 2.06798 2.66594 2.06985 2.68121 2.07187 2.67408 2.07074 2.07100 1.95959 2.16468 2.15891 2.00853 1.99224 1.80546 1.92212 1.97195 1.91849 1.95825 1.88692 1.80579 1.92206 1.97182 1.91874 1.95815 1.88665 1.80994 1.93645 1.93617 1.95585 1.94473 1.88136 1.81137 1.93612 1.93465 1.95632 1.94597 1.88014 2.11014 2.11343 2.05962 2.11242 2.08875 2.08193 2.10255 2.09676 2.08380 2.10641 2.11266 2.06410 2.11765 2.10828 2.05724 2.19159 2.02388 2.06772 2.18344 2.01255 2.08719 2.08970 2.06883 2.12465 2.10008 2.06136 2.12174 2.10455 2.09031 2.08833 2.09494 2.09268 2.09556 2.08991 2.09584 2.09744 -0.20729 -2.31017 1.88229 2.93153 0.82865 -1.26208 -0.19353 -2.29764 1.89757 2.95082 0.84671 -1.24126 0.08128 -3.06089 -3.06339 0.07762 3.14038 -0.00954 3.13322 -0.00953 3.13281 -0.64225 1.40783 -2.76388 1.40738 -2.82573 -0.71425 -2.76386 -0.71378 1.39770 0.52081 2.61050 -1.56292 -1.53136 0.55833 2.66809 2.65161 -1.54189 0.56788 0.51287 2.60328 -1.57052 -1.53952 0.55088 2.66028 2.64367 -1.54911 0.56028 -3.13933 0.01633 0.00283 -3.12471 3.14141 0.01295 -0.00074 -3.12920 -0.00219 -3.13853 3.12540 -0.01095 -0.00199 -3.13784 3.12657 -0.00928 -3.14094 -0.00055 -0.00446 3.13594 -3.14003 0.00265 -0.00402 3.13866 -3.14143 0.00000 -0.00061 3.14082 -3.14144 0.00014 0.00086 -3.14075 -0.00002 3.14159 -3.14145 0.00016 -0.00046 3.14131 3.14115 -0.00027 0.00042 -3.14146 -3.14119 0.00011 -0.00018 -3.14148 3.14123 -0.00007</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">0.000394 0.000036 0.004983 0.001143</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.642105e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 7 8 3 13 14 5 6 20 21 7 22 23 24 25 26 27 9 10 11 28 12 29 13 30 13 31 15 16 17 32 18 33 19 34 19 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4818 1.4814 1.3847 1.3168 1.4166 1.433 1.55 1.5469 1.1053 1.1027 1.547 1.1053 1.1027 1.1063 1.1107 1.1066 1.1109 1.4387 1.4343 1.3971 1.0947 1.4006 1.0938 1.4289 1.0946 1.4232 1.0954 1.4255 1.4209 1.4075 1.0943 1.4107 1.0953 1.4188 1.0964 1.4151 1.0958 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 6 7 3 2 5 5 5 6 6 20 4 4 4 7 7 22 1 1 1 4 4 24 1 1 1 5 5 26 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 2 2 11 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 8 8 13 14 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 9 10 10 11 28 28 12 29 29 13 30 30 13 31 31 11 12 12 15 16 16 17 32 32 18 33 33 19 34 34 19 35 35 18 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">112.2701 124.032 123.6977 115.0758 114.1636 103.4493 110.1253 112.9809 109.9232 112.2033 108.11 103.4634 110.1259 112.9739 109.9381 112.1955 108.0971 103.7096 110.9531 110.9318 112.0527 111.4285 107.792 103.7935 110.9345 110.8461 112.0787 111.4951 107.7233 120.9067 121.0918 118.0015 121.0354 119.6766 119.2831 120.4729 120.1362 119.3867 120.6911 121.045 118.2633 121.3322 120.7946 117.8725 125.5702 115.9631 118.4667 125.127 115.2902 119.5828 119.7315 118.5334 121.7351 120.3304 118.0922 121.5774 120.5802 119.7736 119.6462 120.0282 119.904 120.0678 119.7469 120.075 120.1781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 13 3 3 2 2 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 10 10 1 1 9 9 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 31 3 3 16 16 3 3 15 15 14 14 32 32 14 14 33 33 15 15 34 34 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 3 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">4 24 25 4 24 25 5 26 27 5 26 27 9 10 9 10 14 11 12 15 16 7 22 23 7 22 23 7 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 2 12 2 12 2 11 2 11 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-11.865 -132.346 107.8664 167.9937 47.5128 -72.2749 -11.0886 -131.6402 108.7272 169.0521 48.5005 -71.1321 4.6736 -175.3749 -175.4835 4.468 179.9597 -0.404 179.6333 -0.6148 179.3861 -36.776 80.687 -158.3366 80.6618 -161.8753 -40.8988 -158.3408 -40.8778 80.0986 29.8227 149.5565 -89.5694 -87.7566 31.9773 152.8513 151.9088 -88.3574 32.5167 29.3737 149.1495 -89.9995 -88.2206 31.5552 152.4061 151.4561 -88.7681 32.0828 -179.891 0.9215 0.156 -179.0315 179.9973 0.7526 -0.0498 -179.2945 -0.1211 -179.8147 179.0695 -0.6241 -0.0918 -179.7848 179.1585 -0.5345 -179.9832 -0.0214 -0.2812 179.6805 -179.9063 0.1283 -0.2046 179.83 -180.01 -0.0326 -0.0109 179.9665 -179.9864 0.035 0.0144 -179.9642 -0.0074 180.0087 -179.9841 0.032 0.0004 180.0002 179.9783 -0.0219 0.0223 -179.9894 -179.9938 -0.0055 -0.0187 -180.007 179.9815</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.0009"
                                 y3="0.0022"
                                 z3="-0.0452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.5812"
                                 y3="-0.0202"
                                 z3="0.6271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.1476"
                                 y3="0.0141"
                                 z3="-0.4906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.2474"
                                 y3="-0.6928"
                                 z3="-0.0279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-6.1742"
                                 y3="0.7158"
                                 z3="-0.5910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.8161"
                                 y3="-1.2024"
                                 z3="-0.1805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.8151"
                                 y3="1.2137"
                                 z3="-0.1044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6325"
                                 y3="-0.0035"
                                 z3="0.1194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8848"
                                 y3="-1.2141"
                                 z3="0.1722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8840"
                                 y3="1.2008"
                                 z3="0.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5000"
                                 y3="-1.2198"
                                 z3="0.3390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.4990"
                                 y3="1.1950"
                                 z3="0.4135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.1928"
                                 y3="-0.0153"
                                 z3="0.4596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5430"
                                 y3="0.0095"
                                 z3="-0.3228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.2286"
                                 y3="-1.2004"
                                 z3="-0.2773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.2284"
                                 y3="1.2145"
                                 z3="-0.2029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.6135"
                                 y3="-1.2055"
                                 z3="-0.1099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.6132"
                                 y3="1.2093"
                                 z3="-0.0357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.3057"
                                 y3="-0.0008"
                                 z3="0.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.5223"
                                 y3="-0.6561"
                                 z3="1.0332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.9738"
                                 y3="-1.3233"
                                 z3="-0.5482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.1912"
                                 y3="0.6802"
                                 z3="-1.6870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.9976"
                                 y3="1.3526"
                                 z3="-0.2561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.6046"
                                 y3="-1.9484"
                                 z3="0.5927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.6663"
                                 y3="-1.6496"
                                 z3="-1.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.4211"
                                 y3="1.9573"
                                 z3="-0.8051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.8992"
                                 y3="1.6603"
                                 z3="0.8928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.3822"
                                 y3="-2.1765"
                                 z3="0.0760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.3820"
                                 y3="2.1674"
                                 z3="0.2232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.0309"
                                 y3="-2.1677"
                                 z3="0.3731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.0323"
                                 y3="2.1385"
                                 z3="0.5088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.6972"
                                 y3="-2.1437"
                                 z3="-0.3712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6968"
                                 y3="2.1616"
                                 z3="-0.2386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.1527"
                                 y3="-2.1476"
                                 z3="-0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.1524"
                                 y3="2.1474"
                                 z3="0.0582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.3839"
                                 y3="-0.0047"
                                 z3="0.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1912999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N3/c1-2-6-14(7-3-1)17-18-15-8-10-16(11-9-15)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,4,5,15,16,11,12,9,10,6,7,14,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.2,18.2/rA:36NN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s4;s1s5;s1;s8;s8;s9;s10;s2s11s12;s3;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.622484 0.000000 6.164623 1.253491 0.000000 2.351614 7.884694 8.437406 0.000000 2.351671 7.884903 8.351935 1.518747 0.000000 1.460794 6.555552 7.075956 1.526957 2.385883 0.000000 1.460876 6.555170 7.075831 2.385808 1.527035 2.417298 0.000000 1.378276 4.244209 4.818897 3.682979 3.683164 2.509066 2.509065 0.000000 2.450414 3.693980 4.267087 4.398190 4.765075 2.952466 3.815413 1.423866 0.000000 2.450125 3.693664 4.266810 4.764492 4.398043 3.815112 2.952081 1.423656 2.416049 0.000000 3.727894 2.419387 3.036533 5.783161 6.066959 4.347287 4.973793 2.464785 1.394821 2.789853 0.000000 3.727798 2.418588 3.035855 6.066525 5.783299 4.973702 4.347101 2.464695 2.789701 1.395020 2.415949 0.000000 4.224009 1.398476 2.173704 6.494062 6.494379 5.187293 5.187254 2.845733 2.415811 2.416055 1.394753 1.394826 0.000000 7.549009 2.179874 1.405460 9.819986 9.746526 8.447692 8.447226 6.191325 5.585986 5.585325 4.277266 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4516</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.1532 -98.3179 -120.4881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0574 1.8876 0.6023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.8332 0.6685 -21.5017 -0.0574 1.8876 0.6023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.3366 -0.1162 -1.1999 25.9611 0.1341 0.0830 -11.7986 -0.0690 1.0003 0.7530</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9969.8414 -745.7000 -225.8201 -5.6085 76.4307 0.4265 1.4835 -5.3523 -1.3513 -1859.9944 -2063.9518 -183.0055 16.5933 -5.2394 1.2836</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="-4.093241"
                                 y3="0.024056"
                                 z3="-0.065039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.538941"
                                 y3="0.281587"
                                 z3="0.492383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.293173"
                                 y3="-0.256915"
                                 z3="-0.44309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.278747"
                                 y3="-0.712078"
                                 z3="-0.662342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-6.397609"
                                 y3="0.576456"
                                 z3="0.190978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.810614"
                                 y3="-0.68709"
                                 z3="-1.149128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.020855"
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                                 z3="0.889839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.714113"
                                 y3="0.075188"
                                 z3="0.048037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.867849"
                                 y3="-0.495714"
                                 z3="-0.96578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.086104"
                                 y3="0.698636"
                                 z3="1.176791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.447637"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.689871"
                                 y3="0.74296"
                                 z3="1.278028">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.143369"
                                 y3="0.174202"
                                 z3="0.274127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.700762"
                                 y3="-0.136396"
                                 z3="-0.203261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.288488"
                                 y3="0.509998"
                                 z3="0.923126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.537222"
                                 y3="-0.721599"
                                 z3="-1.19162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.689733"
                                 y3="0.562122"
                                 z3="1.045481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.940742"
                                 y3="-0.665042"
                                 z3="-1.061432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.52286"
                                 y3="-0.023323"
                                 z3="0.057412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.451307"
                                 y3="-1.603208"
                                 z3="-0.031583">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.995113"
                                 y3="-0.741222"
                                 z3="-1.500151">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.55079"
                                 y3="1.453569"
                                 z3="-0.463971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-7.229787"
                                 y3="0.538965"
                                 z3="0.913467">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-4.402839"
                                 y3="-1.705602"
                                 z3="-1.291583">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.711883"
                                 y3="-0.14408"
                                 z3="-2.11305">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.723366"
                                 y3="1.723038"
                                 z3="1.07826">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.020864"
                                 y3="0.142053"
                                 z3="1.865119">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-2.317965"
                                 y3="-0.964237"
                                 z3="-1.846792">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-2.696127"
                                 y3="1.133653"
                                 z3="1.973737">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="0.167897"
                                 y3="-0.8793"
                                 z3="-1.626052">
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-0.204744"
                                 y3="1.214661"
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                              </property>
                           </atom>
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                                 x3="3.628202"
                                 y3="0.95534"
                                 z3="1.673608">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="4.059816"
                                 y3="-1.211441"
                                 z3="-2.04714">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="6.142504"
                                 y3="1.058985"
                                 z3="1.911613">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.579193"
                                 y3="-1.118668"
                                 z3="-1.827808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.612939"
                                 y3="0.021951"
                                 z3="0.161077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1912999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N3/c1-2-6-14(7-3-1)17-18-15-8-10-16(11-9-15)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,4,5,15,16,11,12,9,10,6,7,14,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.2,18.2/rA:36NN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s4;s1s5;s1;s8;s8;s9;s10;s2s11s12;s3;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.665556 0.000000 6.403761 1.316799 0.000000 2.382247 7.964736 8.586796 0.000000 2.383443 7.947743 8.753641 1.550033 0.000000 1.481756 6.629460 7.151736 1.546933 2.431252 0.000000 1.481417 6.583527 7.492541 2.431579 1.547049 2.460481 0.000000 1.384700 4.281181 5.042262 3.719011 3.720194 2.531716 2.527485 0.000000 2.456392 3.786378 4.200516 4.426614 4.796494 2.954675 3.840942 1.438720 0.000000 2.454751 3.712586 4.766042 4.790698 4.424458 3.840975 2.948850 1.434283 2.462665 0.000000 3.731917 2.530473 2.806036 5.811755 6.099422 4.351136 4.995080 2.468654 1.397059 2.833237 0.000000 3.728751 2.407843 3.586160 6.092431 5.812717 4.991658 4.348894 2.460966 2.820749 1.400600 2.450682 0.000000 4.252816 1.416612 2.306928 6.550271 6.553862 5.225842 5.224753 2.868122 2.455841 2.461785 1.428856 1.423233 0.000000 7.796880 2.309134 1.432952 10.006637 10.131174 8.581460 8.827123 6.423281 5.632050 6.007466 4.238641 4.716476 3.602696 0.000000 8.453756 2.792439 2.536924 10.755168 10.711355 9.408555 9.310846 7.070450 6.517662 6.382425 5.174422 4.996427 4.209034 1.425481 0.000000 8.735564 3.582169 2.410806 10.828915 11.098065 9.347996 9.881134 7.399559 6.413031 7.175993 5.032240 5.963773 4.717713 1.420909 2.459848 0.000000 9.860494 4.196866 3.797800 12.156675 12.117516 10.799727 10.712302 8.476828 7.891846 7.778143 6.530177 6.386401 5.613165 2.450160 1.407542 2.825038 0.000000 10.106852 4.763013 3.722052 12.226095 12.463737 10.751735 11.214139 8.757018 7.811012 8.443904 6.423949 7.170813 6.008126 2.456304 2.837099 1.410679 2.451126 0.000000 10.616914 5.012147 4.265598 12.840311 12.935072 11.416828 11.594674 9.237503 8.466055 8.711401 7.070762 7.355310 6.386227 2.836366 2.454855 2.447536 1.418847 1.415090 0.000000 2.865236 8.226242 8.857074 1.105326 2.191654 2.186333 2.842634 4.097556 4.807010 5.080713 6.141095 6.357179 6.836841 10.258924 10.987279 11.084705 12.379562 12.470108 13.070309 0.000000 3.326568 8.823061 9.360779 1.102702 2.225579 2.213184 3.407698 4.624973 5.160878 5.773871 6.557546 7.048202 7.412421 10.791176 11.608509 11.536478 13.003240 12.943516 13.626334 1.787579 0.000000 2.870924 8.229940 9.007879 2.191663 1.105328 2.842548 2.186628 4.108793 5.097201 4.816165 6.377099 6.155478 6.855169 10.377393 10.968332 11.322758 12.365417 12.683999 13.167133 3.088809 2.467428 0.000000 3.325737 8.782605 9.651965 2.225480 1.102686 3.407332 2.213177 4.621187 5.775163 5.152893 7.050282 6.553245 7.409807 11.008183 11.518315 12.020104 12.920215 13.372086 13.790733 2.467399 2.742172 1.787421 0.000000 2.142890 6.514308 6.903275 2.214061 3.374149 1.106318 3.286749 2.795995 2.827746 4.152167 4.146493 5.136584 5.162665 8.325575 9.238668 8.994606 10.604925 10.398336 11.136461 2.407137 2.773701 3.908836 4.229890 0.000000 2.146004 6.785446 7.202243 2.209579 2.944383 1.110744 3.127610 2.951179 3.086810 4.292777 4.429499 5.335057 5.419722 8.626700 9.521179 9.312813 10.893514 10.717075 11.443118 3.080122 2.438312 2.941688 3.995773 1.791275 0.000000 2.142600 6.452715 7.447586 3.373233 2.214726 3.282924 1.106631 2.795330 4.153906 2.830947 5.146032 4.155664 5.170168 8.721567 9.094451 9.843124 10.477663 11.135726 11.426702 3.909149 4.228667 2.406360 2.776929 4.180248 3.697394 0.000000 2.144742 6.703352 7.679984 2.949555 2.210629 3.133269 1.110884 2.937237 4.285119 3.065355 5.328418 4.411720 5.403850 8.967859 9.364122 10.072068 10.750123 11.374221 11.685578 2.947809 4.000360 3.079839 2.437728 3.709522 4.000396 1.790856 0.000000 2.702401 4.679695 4.871681 4.141775 4.813495 2.603237 4.180712 2.197206 1.094669 3.458462 2.155488 3.915318 3.442747 6.293774 7.313757 6.890697 8.649754 8.301358 9.092388 4.559362 4.695275 5.067030 5.831350 2.281354 2.544482 4.643634 4.723116 0.000000 2.709196 4.566862 5.715579 4.815683 4.146042 4.187893 2.605867 2.197497 3.461451 1.093842 3.926960 2.159101 3.445571 6.875503 7.090668 8.110658 8.456415 9.329687 9.486866 5.060938 5.836466 4.572001 4.693815 4.651511 4.732621 2.293240 2.529718 4.374996 0.000000 4.627106 2.777622 2.510689 6.520424 6.966110 5.004995 5.972050 3.466930 2.174250 3.927637 1.094645 3.435284 2.172820 3.880383 5.040607 4.393699 6.301226 5.804346 6.629653 6.846914 7.165447 7.206488 7.948985 4.656852 4.958827 6.165219 6.336772 2.497089 5.021264 0.000000 4.625772 2.573700 3.882614 6.961030 6.523455 5.970386 5.004885 3.459680 3.915842 2.175438 3.434186 1.095407 2.164072 4.750440 4.707988 6.109946 6.030543 7.179553 7.150398 7.188418 7.948671 6.863471 7.163160 6.158246 6.343841 4.669319 4.941737 5.010340 2.498203 4.324652 0.000000 7.969370 2.492838 2.780696 10.314290 10.141924 9.048702 8.689054 6.606217 6.267256 5.741604 5.019905 4.341352 3.835724 2.172507 1.094317 3.442088 2.190679 3.931147 3.456720 10.538042 11.216322 10.412942 10.892525 8.964964 9.225210 8.407882 8.689330 7.171812 6.333957 5.121266 3.869850 0.000000 8.481009 3.877256 2.570043 10.442840 10.842669 8.931175 9.728260 7.206337 6.067851 7.198226 4.752223 6.118492 4.758869 2.164377 3.440657 1.095342 3.920007 2.192727 3.450703 10.709792 11.078436 11.054124 11.801875 8.510675 8.836645 9.773616 9.979803 6.385714 8.204247 3.928697 6.449811 4.327261 0.000000 10.476102 4.879687 4.700379 12.808177 12.666801 11.505985 11.216633 9.103869 8.652297 8.269208 7.329488 6.868962 6.281227 3.444376 2.171605 3.921412 1.096385 3.442670 2.180395 13.017962 13.692255 12.919706 13.419570 11.362555 11.638856 10.917993 11.201058 9.476211 8.839164 7.208879 6.353243 2.527668 5.016387 0.000000 10.877225 5.722599 4.585851 12.917053 13.241840 11.418168 12.048242 9.555607 8.513736 9.349737 7.153869 8.121032 6.892712 3.448097 3.932877 2.175327 3.445574 1.095778 2.181057 13.162642 13.583505 13.448901 14.175693 11.010770 11.336648 12.011177 12.238810 8.898519 10.274058 6.418935 8.197893 5.026905 2.530608 4.349269 0.000000 11.708364 6.088565 5.361221 13.935414 14.021548 12.512555 12.671579 10.327808 9.561544 9.775531 8.165962 8.408572 7.471976 3.932295 3.445415 3.441321 2.184646 2.182368 1.095932 14.159140 14.722000 14.249612 14.870773 12.225938 12.533971 12.486766 12.748771 10.179733 10.526084 7.709392 8.151854 4.363152 4.361440 2.510378 2.515015 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8560386 0.1123071 0.1063446</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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 8890 LenP2D= 28498.</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= 224 RedAO= T EigKep= 5.02D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 209 210 210 210 210 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-782.712975296446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.749215523660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036240227214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.196965963819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.552249559840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.959347617478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.762381653658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.991943005166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032595387688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.006478906347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014535901181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009357273568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002878367222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.010060348911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000703075342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.010107168679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046819768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.010123738656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016569977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.010135496105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011757449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.010141650009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006153904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009997018318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000144631691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009997696938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000678620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009997559109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000137829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009997755283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009997762109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009997762846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009997762929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.009997762998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-783.009997763</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.802709045513e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.335821568907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.514794732504e+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=323400086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172286 IEndB=      172286 NGot=  3758096384 MDV=  3440391499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3440391499 LenY=  3440340882</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=  25200 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">-1.35241318e+00 4.42961677e-03 -1.22649721e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">7 7 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">0.000931751 0.000014458 0.000172384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008273420 -0.001165697 0.037411171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015963988 0.001160197 -0.037509968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006596281 -0.006247199 0.002376574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006240734 0.005942126 -0.003771564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001262407 -0.003655207 0.001268538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615488 0.003827773 -0.001653913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009125313 -0.000138518 0.000954303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008280863 -0.006613144 -0.001257028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008101031 0.006754469 0.000228328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004181238 -0.005066187 0.000965417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004320552 0.004952811 0.001188732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026664361 -0.000089870 0.007157930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019808470 0.000164816 -0.006660567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000298375 -0.015715128 -0.002133954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237115 0.015713694 -0.001200640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004101631 -0.007621644 -0.000280466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004343655 0.007418607 0.000217850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014873711 0.000197657 0.001703669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617879 -0.000796832 0.005698538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004016589 -0.004305932 -0.002123605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275028 0.000886868 -0.005964773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004439355 0.004391631 0.001123753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005830226 -0.005884461 0.003595874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001816224 -0.007908894 -0.007305147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006545068 0.005798197 -0.002077864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118243 0.007925060 0.007578522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226175 -0.003470644 -0.001115849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004261597 0.003558280 -0.000518209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003708791 -0.004351124 0.000377026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003705568 0.004299255 0.000649288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005002570 -0.003972613 -0.000722864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005018478 0.004058863 -0.000472610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002691986 -0.005831244 0.000501083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002698502 0.005786153 0.000859326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006595431 -0.000016575 0.000740713</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037509968</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007879931</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058745152625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058849460607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104307982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058849535070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058849891229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058851143626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001252397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058954652201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103508575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058954922553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058954732000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000190553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058954955695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058954958386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058954958980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058954959058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058954959059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-783.058954959</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.790565255592e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.288938807719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.492301873610e+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=323400086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172286 IEndB=      172286 NGot=  3758096384 MDV=  3440391499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3440391499 LenY=  3440340882</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.790565255592D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5226.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T07:09:42.000+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="36">N N 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="36">-0.159405 -0.088292 -0.083554 -0.463415 -0.463893 -0.393364 -0.393585 0.428068 -0.355121 -0.355086 -0.429732 -0.429479 0.351661 0.364117 -0.405008 -0.405086 -0.204797 -0.204802 -0.247506 0.226236 0.234954 0.226680 0.235016 0.227970 0.222708 0.228512 0.222355 0.235431 0.235588 0.232317 0.232283 0.239418 0.239474 0.232945 0.232911 0.233481</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="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">1.15913 0.83110 0.81357 0.71208 0.95537 1.11693 1.01381 0.08049 0.32120 0.17091 1.15993 0.83000 0.90007 0.84187 0.94607 0.87145 1.02891 0.08407 0.25364 0.19541 1.15993 0.83000 0.89821 0.85590 0.93272 0.88739 1.02429 0.08218 0.26121 0.20890 1.17429 0.81424 0.72382 0.63835 0.86868 0.88946 0.90360 0.11645 0.13568 0.19213 1.17429 0.81424 0.72376 0.63836 0.88140 0.88738 0.89309 0.13601 0.13380 0.17470 1.17433 0.81426 0.73372 0.63431 0.85776 0.91323 0.86019 0.08183 0.19468 0.11925 1.17433 0.81426 0.73367 0.63429 0.83073 0.92155 0.87889 0.07026 0.19880 0.12610 1.17441 0.81410 0.76955 0.31012 0.84007 0.82142 0.90872 -0.08266 0.10700 -0.08126 1.17432 0.81409 0.74539 0.54700 0.92076 0.82735 0.88594 0.00954 0.24645 0.15849 1.17430 0.81414 0.74451 0.53484 0.92561 0.83386 0.88093 0.04772 0.24474 0.14595 1.17439 0.81401 0.75313 0.56184 0.93229 0.78239 0.89320 0.04176 0.20085 0.15432 1.17442 0.81398 0.75519 0.56637 0.92777 0.78120 0.89176 0.06739 0.21322 0.17069 1.17435 0.81406 0.76551 0.35261 0.84832 0.84643 0.90059 0.00771 0.15520 -0.00817 1.17443 0.81404 0.77295 0.34630 0.85028 0.82394 0.89609 0.00302 0.14495 -0.00579 1.17438 0.81410 0.75501 0.53483 0.92983 0.79467 0.88662 0.03838 0.20950 0.16787 1.17441 0.81406 0.75680 0.54383 0.92302 0.79277 0.88810 0.05067 0.22056 0.18556 1.17442 0.81415 0.75579 0.52461 0.91767 0.79776 0.88709 -0.01497 0.21156 0.13561 1.17442 0.81418 0.75610 0.51549 0.92117 0.79965 0.88463 0.02587 0.20500 0.11003 1.17443 0.81417 0.75710 0.52979 0.93721 0.79047 0.86939 0.14976 0.17919 0.04406 0.51399 0.25861 0.51355 0.25371 0.51403 0.25866 0.51357 0.25362 0.51473 0.24927 0.51357 0.26134 0.51458 0.24969 0.51345 0.26168 0.51775 0.24667 0.51797 0.24381 0.50972 0.21858 0.51256 0.24268 0.51024 0.21835 0.51269 0.24188 0.51597 0.26147 0.51618 0.25873 0.51603 0.25862</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N N 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="36">-0.174580 -0.111436 -0.140751 -0.456684 -0.457020 -0.383558 -0.382874 0.418533 -0.329330 -0.346594 -0.308174 -0.361990 0.143389 0.179803 -0.305197 -0.349789 -0.203687 -0.206548 -0.245564 0.227406 0.232742 0.227310 0.232817 0.235995 0.225087 0.235732 0.224867 0.235577 0.238219 0.271693 0.244761 0.271415 0.245428 0.222559 0.225088 0.225352</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">-2.41553630e+00 -2.03177249e-02 -7.55230731e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.1397 -0.0516 -0.1920</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1429</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.8645 -113.5437 -105.3273</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0525 0.8892 7.1754</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.3807 -16.2985 -8.0821 -0.0525 0.8892 7.1754</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.2959 -3.0175 4.6078 -4.6623 -2.2780 -1.9458 5.6935 -0.2888 1.6173 9.9261</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10355.4111 -369.4393 -644.2125 36.9114 -2.1951 55.7803 -159.6548 -16.4548 -127.7126 -2134.5362 -2017.0833 -158.2351 82.1825 -9.0506 12.0919</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-783.058955</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.528E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.019E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.1264301,-12.117568,-6.0088621,-0.0390089,0.6610713,5.3347087</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4155363 -0.0203177 -0.0755231</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="-4.09324114"
                        y3="0.02405582"
                        z3="-0.06503904">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027540 0.000003526 0.000006605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000378670 -0.000122659 -0.000299747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000282404 0.000085928 0.000294588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014375 0.000004184 0.000005259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000036524 -0.000017814 -0.000000969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003391 -0.000022407 -0.000024653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012244 0.000021205 0.000050318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035706 0.000031711 -0.000011137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000047705 -0.000002831 0.000014262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000046909 -0.000018255 0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000059830 0.000046165 0.000014484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000041232 0.000006111 -0.000039772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000195311 -0.000025734 -0.000003567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000095700 -0.000030985 0.000058641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025217 0.000027029 -0.000041925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000098013 0.000074187 -0.000036524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019031 -0.000026374 -0.000025196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000071317 -0.000005935 0.000046944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010247 -0.000001257 -0.000024277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008047 -0.000010014 0.000003736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010655 -0.000010113 -0.000005625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003563 0.000008552 -0.000002617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006076 0.000007659 0.000005624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000020652 -0.000005441 -0.000001803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018643 0.000003115 -0.000005838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019757 0.000010053 0.000006911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006197 -0.000000131 0.000000639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006695 -0.000014802 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011855 0.000004256 0.000006248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009449 -0.000000844 0.000007707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011976 -0.000007262 0.000001331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007613 -0.000012186 0.000008815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000024655 -0.000002843 0.000010658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000013247 0.000013003 -0.000001992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002685 -0.000007564 -0.000001760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003034 -0.000001233 -0.000016680</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.53894142"
                        y3="0.28158703"
                        z3="0.49238268"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.29317291"
                        y3="-0.2569147"
                        z3="-0.44309015"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-6.2787473"
                        y3="-0.71207814"
                        z3="-0.66234228"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-6.39760871"
                        y3="0.5764557"
                        z3="0.190978"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.8106136"
                        y3="-0.68708989"
                        z3="-1.14912826"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.02085493"
                        y3="0.67392978"
                        z3="0.88983924"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7141129"
                        y3="0.07518778"
                        z3="0.04803704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.86784948"
                        y3="-0.49571409"
                        z3="-0.96578017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.08610391"
                        y3="0.69863599"
                        z3="1.17679116"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47615395"
                        y3="-0.44763687"
                        z3="-0.85332061"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.68987065"
                        y3="0.74296011"
                        z3="1.27802797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.14336917"
                        y3="0.17420162"
                        z3="0.27412664"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7007623"
                        y3="-0.13639588"
                        z3="-0.20326118"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.28848787"
                        y3="0.50999801"
                        z3="0.92312611"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.53722162"
                        y3="-0.72159928"
                        z3="-1.19162036"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.6897327"
                        y3="0.56212151"
                        z3="1.04548075"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.94074157"
                        y3="-0.6650418"
                        z3="-1.06143232"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.52286048"
                        y3="-0.0233227"
                        z3="0.0574124"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.45130664"
                        y3="-1.60320761"
                        z3="-0.03158275"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.99511295"
                        y3="-0.7412222"
                        z3="-1.50015107"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.5507903"
                        y3="1.45356936"
                        z3="-0.4639706"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.22978695"
                        y3="0.5389653"
                        z3="0.91346741"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.40283869"
                        y3="-1.70560191"
                        z3="-1.29158337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.71188259"
                        y3="-0.1440802"
                        z3="-2.11304981"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.72336581"
                        y3="1.72303843"
                        z3="1.07826045"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.02086432"
                        y3="0.14205327"
                        z3="1.86511926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31796529"
                        y3="-0.96423694"
                        z3="-1.846792"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.69612687"
                        y3="1.13365333"
                        z3="1.97373688"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.16789733"
                        y3="-0.8793"
                        z3="-1.62605175"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.20474383"
                        y3="1.2146611"
                        z3="2.13946025"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.62820171"
                        y3="0.95533987"
                        z3="1.67360755"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.05981584"
                        y3="-1.21144054"
                        z3="-2.04713956"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.14250364"
                        y3="1.05898528"
                        z3="1.91161286"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.57919346"
                        y3="-1.11866756"
                        z3="-1.82780791"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.61293881"
                        y3="0.02195104"
                        z3="0.16107653"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1912999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N3/c1-2-6-14(7-3-1)17-18-15-8-10-16(11-9-15)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,4,5,15,16,11,12,9,10,6,7,14,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.2,18.2/rA:36NN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s4;s1s5;s1;s8;s8;s9;s10;s2s11s12;s3;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s15;s16;s17;s18;s19;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114785</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17N3)]</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="-4.09324"
                        y3="0.02406"
                        z3="-0.06504"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.53894"
                        y3="0.28159"
                        z3="0.49238"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.29317"
                        y3="-0.25692"
                        z3="-0.44309"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-6.27875"
                        y3="-0.71208"
                        z3="-0.66234"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-6.39761"
                        y3="0.57646"
                        z3="0.19098"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.81061"
                        y3="-0.68709"
                        z3="-1.14913"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.02086"
                        y3="0.67393"
                        z3="0.88984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.71411"
                        y3="0.07519"
                        z3="0.04804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.86785"
                        y3="-0.49571"
                        z3="-0.96578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0861"
                        y3="0.69864"
                        z3="1.17679"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47615"
                        y3="-0.44764"
                        z3="-0.85332"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.68987"
                        y3="0.74296"
                        z3="1.27803"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.14337"
                        y3="0.1742"
                        z3="0.27413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.70076"
                        y3="-0.1364"
                        z3="-0.20326"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.28849"
                        y3="0.5100"
                        z3="0.92313"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.53722"
                        y3="-0.7216"
                        z3="-1.19162"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.68973"
                        y3="0.56212"
                        z3="1.04548"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.94074"
                        y3="-0.66504"
                        z3="-1.06143"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.52286"
                        y3="-0.02332"
                        z3="0.05741"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.45131"
                        y3="-1.60321"
                        z3="-0.03158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.99511"
                        y3="-0.74122"
                        z3="-1.50015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-6.55079"
                        y3="1.45357"
                        z3="-0.46397"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.22979"
                        y3="0.53897"
                        z3="0.91347"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.40284"
                        y3="-1.7056"
                        z3="-1.29158"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.71188"
                        y3="-0.14408"
                        z3="-2.11305"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.72337"
                        y3="1.72304"
                        z3="1.07826"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.02086"
                        y3="0.14205"
                        z3="1.86512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31797"
                        y3="-0.96424"
                        z3="-1.84679"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.69613"
                        y3="1.13365"
                        z3="1.97374"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.1679"
                        y3="-0.8793"
                        z3="-1.62605"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.20474"
                        y3="1.21466"
                        z3="2.13946"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.6282"
                        y3="0.95534"
                        z3="1.67361"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.05982"
                        y3="-1.21144"
                        z3="-2.04714"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.1425"
                        y3="1.05899"
                        z3="1.91161"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.57919"
                        y3="-1.11867"
                        z3="-1.82781"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.61294"
                        y3="0.02195"
                        z3="0.16108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1912999999999</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/C16H17N3/c1-2-6-14(7-3-1)17-18-15-8-10-16(11-9-15)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,4,5,15,16,11,12,9,10,6,7,14,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.2,18.2/rA:36NN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s4;s1s5;s1;s8;s8;s9;s10;s2s11s12;s3;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s15;s16;s17;s18;s19;/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-12710.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=000114785-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000114785</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 14 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="36">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">2 2 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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000394 0.000091 0.091728 0.028831</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">-1.136235e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1234.5214580897</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-4.093241"
                                 y3="0.024056"
                                 z3="-0.065039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.538941"
                                 y3="0.281587"
                                 z3="0.492383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.293173"
                                 y3="-0.256915"
                                 z3="-0.44309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.278747"
                                 y3="-0.712078"
                                 z3="-0.662342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-6.397609"
                                 y3="0.576456"
                                 z3="0.190978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.810614"
                                 y3="-0.68709"
                                 z3="-1.149128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.020855"
                                 y3="0.67393"
                                 z3="0.889839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.714113"
                                 y3="0.075188"
                                 z3="0.048037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.867849"
                                 y3="-0.495714"
                                 z3="-0.96578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.086104"
                                 y3="0.698636"
                                 z3="1.176791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.476154"
                                 y3="-0.447637"
                                 z3="-0.853321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.689871"
                                 y3="0.74296"
                                 z3="1.278028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.143369"
                                 y3="0.174202"
                                 z3="0.274127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.700762"
                                 y3="-0.136396"
                                 z3="-0.203261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.288488"
                                 y3="0.509998"
                                 z3="0.923126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.537222"
                                 y3="-0.721599"
                                 z3="-1.19162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.689733"
                                 y3="0.562122"
                                 z3="1.045481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.940742"
                                 y3="-0.665042"
                                 z3="-1.061432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.52286"
                                 y3="-0.023323"
                                 z3="0.057412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.451307"
                                 y3="-1.603208"
                                 z3="-0.031583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.995113"
                                 y3="-0.741222"
                                 z3="-1.500151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.55079"
                                 y3="1.453569"
                                 z3="-0.463971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.229787"
                                 y3="0.538965"
                                 z3="0.913467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.402839"
                                 y3="-1.705602"
                                 z3="-1.291583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.711883"
                                 y3="-0.14408"
                                 z3="-2.11305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.723366"
                                 y3="1.723038"
                                 z3="1.07826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.020864"
                                 y3="0.142053"
                                 z3="1.865119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.317965"
                                 y3="-0.964237"
                                 z3="-1.846792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.696127"
                                 y3="1.133653"
                                 z3="1.973737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.167897"
                                 y3="-0.8793"
                                 z3="-1.626052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.204744"
                                 y3="1.214661"
                                 z3="2.13946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.628202"
                                 y3="0.95534"
                                 z3="1.673608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.059816"
                                 y3="-1.211441"
                                 z3="-2.04714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.142504"
                                 y3="1.058985"
                                 z3="1.911613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.579193"
                                 y3="-1.118668"
                                 z3="-1.827808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.612939"
                                 y3="0.021951"
                                 z3="0.161077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1912999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N3/c1-2-6-14(7-3-1)17-18-15-8-10-16(11-9-15)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,4,5,15,16,11,12,9,10,6,7,14,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.2,18.2/rA:36NN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s4;s1s5;s1;s8;s8;s9;s10;s2s11s12;s3;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.665555 0.000000 6.403761 1.316799 0.000000 2.382247 7.964735 8.586796 0.000000 2.383443 7.947743 8.753642 1.550033 0.000000 1.481756 6.629460 7.151736 1.546932 2.431252 0.000000 1.481417 6.583527 7.492541 2.431579 1.547049 2.460480 0.000000 1.384700 4.281181 5.042263 3.719011 3.720194 2.531716 2.527485 0.000000 2.456393 3.786377 4.200516 4.426614 4.796495 2.954675 3.840942 1.438721 0.000000 2.454750 3.712586 4.766042 4.790697 4.424458 3.840975 2.948850 1.434283 2.462665 0.000000 3.731917 2.530473 2.806036 5.811754 6.099423 4.351136 4.995080 2.468654 1.397059 2.833238 0.000000 3.728750 2.407843 3.586161 6.092430 5.812717 4.991658 4.348894 2.460966 2.820748 1.400600 2.450683 0.000000 4.252816 1.416612 2.306929 6.550270 6.553863 5.225842 5.224753 2.868122 2.455841 2.461785 1.428857 1.423233 0.000000 7.796880 2.309134 1.432951 10.006636 10.131174 8.581460 8.827123 6.423281 5.632049 6.007465 4.238641 4.716476 3.602696 0.000000 8.453756 2.792440 2.536924 10.755168 10.711355 9.408555 9.310846 7.070450 6.517661 6.382425 5.174422 4.996427 4.209034 1.425481 0.000000 8.735564 3.582169 2.410806 10.828916 11.098065 9.347996 9.881134 7.399559 6.413031 7.175994 5.032240 5.963774 4.717713 1.420909 2.459848 0.000000 9.860494 4.196867 3.797800 12.156675 12.117517 10.799728 10.712302 8.476829 7.891846 7.778144 6.530178 6.386402 5.613165 2.450161 1.407542 2.825038 0.000000 10.106853 4.763014 3.722052 12.226095 12.463738 10.751736 11.214139 8.757019 7.811012 8.443904 6.423950 7.170814 6.008126 2.456305 2.837099 1.410679 2.451126 0.000000 10.616913 5.012147 4.265597 12.840310 12.935072 11.416828 11.594673 9.237503 8.466054 8.711400 7.070762 7.355310 6.386226 2.836366 2.454854 2.447535 1.418847 1.415089 0.000000 2.865237 8.226242 8.857075 1.105326 2.191655 2.186333 2.842634 4.097557 4.807011 5.080714 6.141095 6.357179 6.836841 10.258924 10.987279 11.084705 12.379563 12.470109 13.070309 0.000000 3.326568 8.823061 9.360779 1.102703 2.225579 2.213184 3.407697 4.624973 5.160878 5.773870 6.557546 7.048202 7.412421 10.791176 11.608509 11.536478 13.003241 12.943517 13.626334 1.787578 0.000000 2.870923 8.229939 9.007878 2.191663 1.105328 2.842547 2.186627 4.108793 5.097200 4.816165 6.377098 6.155477 6.855168 10.377393 10.968332 11.322758 12.365417 12.684000 13.167132 3.088809 2.467428 0.000000 3.325737 8.782605 9.651966 2.225480 1.102686 3.407331 2.213177 4.621187 5.775163 5.152893 7.050282 6.553245 7.409807 11.008183 11.518315 12.020105 12.920215 13.372086 13.790732 2.467399 2.742171 1.787421 0.000000 2.142890 6.514308 6.903275 2.214061 3.374149 1.106318 3.286749 2.795995 2.827747 4.152167 4.146493 5.136583 5.162666 8.325575 9.238668 8.994606 10.604926 10.398337 11.136460 2.407136 2.773700 3.908836 4.229889 0.000000 2.146005 6.785446 7.202243 2.209579 2.944383 1.110744 3.127610 2.951180 3.086811 4.292778 4.429499 5.335057 5.419722 8.626700 9.521180 9.312814 10.893514 10.717076 11.443117 3.080123 2.438312 2.941687 3.995772 1.791275 0.000000 2.142599 6.452714 7.447586 3.373232 2.214726 3.282923 1.106630 2.795329 4.153906 2.830947 5.146032 4.155664 5.170168 8.721567 9.094451 9.843124 10.477663 11.135727 11.426701 3.909149 4.228666 2.406360 2.776928 4.180247 3.697394 0.000000 2.144742 6.703351 7.679983 2.949554 2.210629 3.133268 1.110884 2.937236 4.285118 3.065354 5.328418 4.411719 5.403850 8.967859 9.364121 10.072068 10.750123 11.374221 11.685577 2.947810 4.000359 3.079839 2.437729 3.709522 4.000396 1.790856 0.000000 2.702401 4.679695 4.871681 4.141775 4.813495 2.603237 4.180712 2.197206 1.094669 3.458462 2.155488 3.915318 3.442747 6.293774 7.313757 6.890698 8.649754 8.301358 9.092387 4.559362 4.695275 5.067029 5.831350 2.281355 2.544483 4.643633 4.723116 0.000000 2.709196 4.566862 5.715579 4.815683 4.146042 4.187893 2.605867 2.197497 3.461451 1.093842 3.926960 2.159101 3.445571 6.875502 7.090668 8.110659 8.456415 9.329687 9.486865 5.060938 5.836466 4.572001 4.693815 4.651510 4.732621 2.293240 2.529717 4.374996 0.000000 4.627106 2.777623 2.510689 6.520423 6.966110 5.004995 5.972050 3.466930 2.174249 3.927637 1.094645 3.435284 2.172820 3.880383 5.040608 4.393700 6.301227 5.804347 6.629653 6.846914 7.165447 7.206488 7.948985 4.656852 4.958827 6.165219 6.336772 2.497088 5.021264 0.000000 4.625772 2.573699 3.882614 6.961029 6.523455 5.970386 5.004884 3.459679 3.915842 2.175438 3.434186 1.095406 2.164071 4.750439 4.707988 6.109946 6.030544 7.179554 7.150397 7.188419 7.948670 6.863471 7.163159 6.158246 6.343841 4.669319 4.941737 5.010340 2.498202 4.324652 0.000000 7.969370 2.492839 2.780697 10.314290 10.141924 9.048703 8.689055 6.606217 6.267256 5.741604 5.019906 4.341353 3.835725 2.172508 1.094317 3.442089 2.190679 3.931148 3.456720 10.538043 11.216322 10.412942 10.892525 8.964965 9.225211 8.407882 8.689330 7.171812 6.333957 5.121267 3.869850 0.000000 8.481009 3.877257 2.570044 10.442840 10.842670 8.931176 9.728261 7.206337 6.067851 7.198226 4.752223 6.118493 4.758870 2.164378 3.440657 1.095343 3.920008 2.192728 3.450703 10.709793 11.078437 11.054124 11.801875 8.510675 8.836646 9.773616 9.979803 6.385714 8.204248 3.928698 6.449811 4.327262 0.000000 10.476102 4.879688 4.700380 12.808176 12.666801 11.505986 11.216634 9.103869 8.652296 8.269208 7.329489 6.868963 6.281228 3.444377 2.171605 3.921411 1.096385 3.442670 2.180395 13.017963 13.692255 12.919706 13.419571 11.362555 11.638857 10.917993 11.201058 9.476211 8.839165 7.208880 6.353244 2.527668 5.016388 0.000000 10.877225 5.722599 4.585851 12.917053 13.241840 11.418168 12.048242 9.555607 8.513735 9.349737 7.153868 8.121032 6.892712 3.448097 3.932877 2.175326 3.445575 1.095778 2.181057 13.162642 13.583505 13.448900 14.175693 11.010770 11.336648 12.011177 12.238809 8.898518 10.274057 6.418934 8.197892 5.026905 2.530607 4.349269 0.000000 11.708364 6.088565 5.361221 13.935414 14.021549 12.512556 12.671579 10.327808 9.561544 9.775531 8.165962 8.408572 7.471977 3.932295 3.445415 3.441321 2.184646 2.182368 1.095933 14.159141 14.722000 14.249612 14.870774 12.225939 12.533972 12.486767 12.748771 10.179733 10.526085 7.709393 8.151854 4.363152 4.361440 2.510377 2.515016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17N3</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="3.928797"
                                 y3="-0.037332"
                                 z3="0.004613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.702902"
                                 y3="0.580567"
                                 z3="-0.021581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.458418"
                                 y3="-0.49703"
                                 z3="0.022474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="6.110112"
                                 y3="-0.936816"
                                 z3="-0.323861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="6.236801"
                                 y3="0.468475"
                                 z3="0.317786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.643893"
                                 y3="-1.334588"
                                 z3="-0.032348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.858549"
                                 y3="1.115343"
                                 z3="0.043303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.549767"
                                 y3="0.087786"
                                 z3="0.000452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.702219"
                                 y3="-1.073301"
                                 z3="0.05923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.923151"
                                 y3="1.376464"
                                 z3="-0.061429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.310599"
                                 y3="-0.950302"
                                 z3="0.052913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5270"
                                 y3="1.48796"
                                 z3="-0.064959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.307541"
                                 y3="0.336404"
                                 z3="-0.009718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.865759"
                                 y3="-0.227593"
                                 z3="0.010463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.451895"
                                 y3="1.071143"
                                 z3="-0.031046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.703709"
                                 y3="-1.374644"
                                 z3="0.043558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.853064"
                                 y3="1.204697"
                                 z3="-0.039074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.107142"
                                 y3="-1.232094"
                                 z3="0.035173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.687684"
                                 y3="0.057759"
                                 z3="-0.006366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.273117"
                                 y3="-0.872691"
                                 z3="-1.41522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.829042"
                                 y3="-1.664508"
                                 z3="0.087913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.39949"
                                 y3="0.375909"
                                 z3="1.40715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="7.066189"
                                 y3="1.06069"
                                 z3="-0.103301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.228143"
                                 y3="-1.993272"
                                 z3="-0.817987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.552946"
                                 y3="-1.865653"
                                 z3="0.938966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.569162"
                                 y3="1.830295"
                                 z3="0.836858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.850833"
                                 y3="1.662085"
                                 z3="-0.923691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.1514"
                                 y3="-2.069513"
                                 z3="0.123238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.534071"
                                 y3="2.281987"
                                 z3="-0.118825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.334402"
                                 y3="-1.833445"
                                 z3="0.100658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.042902"
                                 y3="2.469285"
                                 z3="-0.11561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.79047"
                                 y3="1.942606"
                                 z3="-0.055562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.227502"
                                 y3="-2.360527"
                                 z3="0.075754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.304614"
                                 y3="2.203262"
                                 z3="-0.071137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.746748"
                                 y3="-2.121461"
                                 z3="0.060866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.777693"
                                 y3="0.171352"
                                 z3="-0.013084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1912999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N3/c1-2-6-14(7-3-1)17-18-15-8-10-16(11-9-15)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,4,5,15,16,11,12,9,10,6,7,14,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.2,18.2/rA:36NN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s4;s1s5;s1;s8;s8;s9;s10;s2s11s12;s3;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8560387 0.1123071 0.1063446</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= 11026 NPrTT= 56395 LenC2= 8890 LenP2D= 28498.</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= 224 RedAO= T EigKep= 5.02D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 209 209 210 210 210 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-782.799083310752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.891529750687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092446439936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.010688753561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119159002873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.037932124483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027243370922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.053884481666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015952357183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058346180175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004461698509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058727309085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000381128910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058772099846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044790761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058787138897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015039052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058961812899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174674001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058961416993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000395906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058962061912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000644920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058962162331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058962262956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058962265844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058962266033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058962266076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.058962266072</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">-783.058962266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.790565477198e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.288938914343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.492301946267e+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=323400458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172658 IEndB=      172658 NGot=  4160749568 MDV=  3843044311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3843044311 LenY=  3842993694</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160748980 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=323238544.</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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.99D+03 5.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 8.74D+02 7.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.87D+00 1.79D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.36D-03 2.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.12D-07 5.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.49D-11 3.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.35D-15 4.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 517 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 269.53 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">536.541 7.145 180.903 0.001 -2.434 91.139</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1106.661 44.693 379.170 -1.007 -8.802 144.239</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">PT1605.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T07:13:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-14.03157 -14.01642 -14.01072 -9.95310 -9.94497 -9.94483 -9.92012 -9.91714 -9.91706 -9.91641 -9.90308 -9.90247 -9.90069 -9.90031 -9.89968 -9.89887 -9.89870 -9.89543 -9.89262 -0.91503 -0.88577 -0.78111 -0.76609 -0.73675 -0.70142 -0.69045 -0.67081 -0.66582 -0.65292 -0.60933 -0.56496 -0.56327 -0.53717 -0.53332 -0.52058 -0.49870 -0.48999 -0.46250 -0.45671 -0.42589 -0.41931 -0.39794 -0.39665 -0.39291 -0.38443 -0.38089 -0.37829 -0.36902 -0.36449 -0.36337 -0.35876 -0.34329 -0.32712 -0.32433 -0.32302 -0.31414 -0.30556 -0.30185 -0.30093 -0.29052 -0.28281 -0.25583 -0.22541 -0.21782 -0.21167 -0.16461 -0.15874</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.09378 -0.03310 -0.02722 -0.01094 0.01642 0.06302 0.07415 0.07990 0.08479 0.10220 0.11073 0.11254 0.11300 0.11717 0.12213 0.13582 0.14040 0.14563 0.15289 0.15559 0.15836 0.16678 0.17085 0.17289 0.17376 0.18313 0.18896 0.19103 0.20032 0.20428 0.20861 0.21966 0.22693 0.23542 0.24644 0.25844 0.26839 0.27143 0.27577 0.28377 0.28668 0.29295 0.29889 0.30176 0.30410 0.30776 0.32045 0.33116 0.33965 0.34219 0.34424 0.35499 0.35686 0.36156 0.36449 0.36714 0.37422 0.38078 0.38628 0.38799 0.39119 0.39597 0.40313 0.40432 0.41562 0.41618 0.42055 0.42415 0.43196 0.43485 0.44128 0.44876 0.45257 0.45524 0.46224 0.47775 0.48625 0.48948 0.50102 0.50572 0.51183 0.54074 0.57649 0.59037 0.60933 0.61106 0.62049 0.62651 0.63394 0.64115 0.65257 0.65590 0.66491 0.67992 0.69465 0.70195 0.73662 0.74250 0.76131 0.84809 0.87282 0.87542 0.89031 0.91451 0.93208 0.93682 0.94288 0.94981 0.95879 0.96832 0.98272 0.98496 1.00863 1.02033 1.03673 1.04925 1.05237 1.05865 1.08541 1.09036 1.09325 1.13541 1.14461 1.17401 1.17854 1.18609 1.24386 1.25473 1.26689 1.29700 1.31760 1.34760 1.38479 1.46837 1.49241 1.49723 1.55359 1.61545 22.28664 22.29655 22.48573 22.55088 22.55548 22.56450 22.57817 22.57984 22.60838 22.63480 22.64564 22.64696 22.68134 22.73375 22.77904 22.78278 31.50557 31.56028 31.61723</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">N N 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="36">-0.174645 -0.111462 -0.140762 -0.456716 -0.456876 -0.383736 -0.382825 0.418597 -0.329356 -0.346568 -0.308226 -0.361997 0.143435 0.179873 -0.305234 -0.349802 -0.203680 -0.206525 -0.245612 0.227406 0.232745 0.227271 0.232779 0.236070 0.225139 0.235727 0.224855 0.235586 0.238219 0.271693 0.244772 0.271399 0.245442 0.222562 0.225073 0.225379</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N N 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="19">-0.174645 -0.111462 -0.140762 0.003435 0.003173 0.077473 0.077756 0.418597 -0.093769 -0.108348 -0.036533 -0.117225 0.143435 0.179873 -0.033835 -0.104360 0.018882 0.018548 -0.020233</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">2.41555409e+00 -7.85594242e-02 1.34143135e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.36540636e+02 7.14477490e+00 1.80903036e+02 8.64831002e-04 -2.43447212e+00 9.11391117e+01</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">-10.5627 -1.4930 -0.0006 -0.0003 0.0004 8.6807 24.6632 29.6618 54.6313</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">24.4977 29.6533 54.5644 69.2252 96.7382 114.7248 144.5159 170.5739 181.8422 230.8059 240.9503 271.0168 273.1400 379.7394 380.1854 407.7875 431.5716 439.4978 499.0468 522.2945 545.0761 561.5398 574.4591 609.6779 631.4018 665.6007 693.3956 738.6025 752.3964 779.5618 806.8975 814.6261 831.4382 850.7611 864.5911 865.8357 897.1931 917.6348 925.6652 934.1777 959.5088 961.4573 981.4009 983.3669 984.4123 987.7667 988.4617 996.6314 1014.0519 1067.4616 1072.9975 1112.1522 1117.0686 1140.6457 1152.2261 1158.7907 1167.5832 1169.7104 1178.0015 1191.7368 1224.2867 1243.1468 1253.0787 1300.9398 1304.0674 1308.9816 1314.0538 1325.1163 1335.5439 1344.5120 1377.2562 1387.9774 1388.7538 1441.7791 1459.9509 1464.1595 1470.5914 1474.9496 1491.2219 1497.9292 1514.2853 1549.4405 1581.0081 1601.5942 1625.7956 2943.7131 2948.0711 3006.4551 3008.6542 3021.9291 3024.7045 3080.7394 3093.6499 3122.3580 3133.3894 3142.3284 3143.3961 3148.6407 3162.0901 3164.5880 3168.1697 3169.1732</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.9751 4.0106 5.0212 4.2086 3.0459 3.9236 4.6334 3.1975 5.0341 5.0649 1.6525 4.7815 5.7181 5.5360 5.6998 2.9118 3.3864 4.5116 2.7776 5.7289 2.5805 6.8182 1.9031 6.4956 6.7749 5.9015 1.8670 3.5884 2.5869 1.8094 1.2887 5.7776 1.7487 1.2470 1.7395 1.7776 7.2052 2.7314 1.4106 1.4500 4.2410 1.3662 1.3835 1.3668 6.1065 1.7532 2.2887 1.3174 2.0619 1.8089 1.4870 1.5005 1.5763 1.9814 1.5195 1.2600 1.0625 1.4613 2.3541 1.6246 1.2699 1.2661 2.8388 1.3951 1.4564 1.3549 1.2295 1.6830 2.7181 1.7979 3.6223 5.8929 4.1997 2.4165 4.4488 2.2563 1.0882 1.0982 1.0978 1.1521 3.3040 6.5555 6.2231 6.2825 6.3772 1.0635 1.0659 1.0798 1.0753 1.0812 1.0857 1.1005 1.1051 1.0848 1.0886 1.0869 1.0872 1.0930 1.0963 1.0953 1.0964 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0014 0.0021 0.0088 0.0119 0.0168 0.0304 0.0570 0.0548 0.0981 0.1590 0.0565 0.2069 0.2513 0.4703 0.4854 0.2853 0.3716 0.5134 0.4076 0.9208 0.4517 1.2667 0.3700 1.4226 1.5913 1.5404 0.5289 1.1534 0.8628 0.6479 0.4943 2.2590 0.7122 0.5318 0.7661 0.7851 3.4172 1.3551 0.7121 0.7456 2.3005 0.7441 0.7851 0.7787 3.4866 1.0079 1.3175 0.7710 1.2492 1.2144 1.0087 1.0935 1.1589 1.5189 1.1886 0.9968 0.8534 1.1780 1.9247 1.3595 1.1214 1.1528 2.6263 1.3911 1.4593 1.3678 1.2509 1.7412 2.8565 1.9149 4.0482 6.6887 4.7723 2.9596 5.5868 2.8498 1.3865 1.4076 1.4384 1.5231 4.4638 9.2726 9.1649 9.4949 9.9314 5.4297 5.4582 5.7504 5.7347 5.8174 5.8525 6.1539 6.2317 6.2312 6.2970 6.3233 6.3294 6.3846 6.4586 6.4630 6.4841 6.5013</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.8689 0.5296 1.5039 0.3925 0.0811 0.2050 1.3127 2.3356 0.4514 5.8955 0.1476 0.2120 0.9234 1.0285 1.9235 0.0074 0.1958 2.0682 0.2447 23.9731 30.9111 24.0730 3.5061 0.0373 1.7213 0.0956 51.3327 11.8380 0.0251 38.5385 3.3438 1.8613 87.3429 0.0608 12.2686 8.3853 2.0351 5.6375 0.5346 7.9364 35.4502 2.2684 1.6338 0.0521 0.3347 2.5363 1.8836 1.1631 11.5276 2.0971 12.1457 4.4234 10.2544 65.9376 14.4577 164.0858 0.1685 4.3776 18.7289 10.5482 29.6544 10.6235 8.5744 3.2037 43.5278 18.3692 0.0219 67.9726 333.7109 28.0800 67.5076 121.8142 159.8885 7.9952 1.7848 5.8824 9.3630 56.9973 0.7650 111.6868 113.9222 55.0133 4.5971 7.8004 657.7358 95.9281 68.2652 10.6676 7.0955 75.6817 53.0985 52.9070 52.0419 5.4869 12.6416 17.7807 2.8650 29.6996 29.2931 16.6453 32.1965 24.5373</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">7 7 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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                        y3="1.058985"
                        z3="1.911613"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.579193"
                        y3="-1.118668"
                        z3="-1.827808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.612939"
                        y3="0.021951"
                        z3="0.161077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1912999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N3/c1-2-6-14(7-3-1)17-18-15-8-10-16(11-9-15)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,4,5,15,16,11,12,9,10,6,7,14,13,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.2,18.2/rA:36NN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s4;s1s5;s1;s8;s8;s9;s10;s2s11s12;s3;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
