<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145716</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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="-2.1440"
                        y3="0.4676"
                        z3="0.5137"/>
                  <atom elementType="N" id="a2" x3="2.0565" y3="0.6456" z3="0.4791"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0105"
                        y3="-0.6563"
                        z3="0.3202"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8893"
                        y3="1.6670"
                        z3="0.1673"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.0998"
                        y3="0.3819"
                        z3="-0.5788"/>
                  <atom elementType="C" id="a6" x3="3.4290" y3="0.7628" z3="0.0129"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3485"
                        y3="1.6518"
                        z3="-0.5298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7792"
                        y3="0.5453"
                        z3="-0.0073"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4065"
                        y3="-0.5142"
                        z3="-0.1293"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5752"
                        y3="-1.8560"
                        z3="-0.2918"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2365"
                        y3="-3.0956"
                        z3="0.0439"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.3755"
                        y3="2.4760"
                        z3="-0.3359"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.6475"
                        y3="1.9697"
                        z3="0.8773"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.9998"
                        y3="-0.1817"
                        z3="-0.3681"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.7508"
                        y3="0.3136"
                        z3="-1.6007"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.8316"
                        y3="-0.0090"
                        z3="-0.6305"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.1291"
                        y3="1.1904"
                        z3="0.7183"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3203"
                        y3="2.6782"
                        z3="-0.1867"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0226"
                        y3="1.5059"
                        z3="-1.5512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3240"
                        y3="1.4086"
                        z3="0.4936"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7204"
                        y3="0.7487"
                        z3="-1.0870"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9855"
                        y3="-1.3732"
                        z3="0.2271"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4566"
                        y3="-0.5317"
                        z3="-1.2282"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.5835"
                        y3="-2.0229"
                        z3="0.1039"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.6626"
                        y3="-1.7566"
                        z3="-1.3812"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.1602"
                        y3="-3.1652"
                        z3="-0.5391"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.4780"
                        y3="-3.1499"
                        z3="1.1110"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.3488"
                        y3="-3.9897"
                        z3="-0.2003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1057</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/C8H17N3/c1-2-9(7-10-3-4-10)8-11-5-6-11/h2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,5,6,7,8,9,3,1,2/E:(3,4,5,6)(7,8)(10,11)/rA:28NNNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/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-3540.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=000145716.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145716</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 14 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="28">14.0030740 14.0030740 14.0030740 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="28">2 2 2 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 5 8 6 7 9 8 9 10 5 12 13 14 15 7 16 17 18 19 20 21 22 23 11 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.454 1.4541 1.4629 1.4542 1.4545 1.4621 1.4747 1.4735 1.4686 1.5008 1.0824 1.0819 1.0826 1.082 1.5008 1.0825 1.0819 1.0826 1.082 1.097 1.1003 1.0955 1.1002 1.5193 1.0959 1.0974 1.0945 1.0954 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 5 6 7 8 8 9 1 1 5 5 12 1 1 4 4 14 2 2 7 7 16 2 2 6 6 18 1 1 1 3 3 20 2 2 2 3 3 22 3 3 3 11 11 24 10 10 10 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">8 8 9 9 9 10 10 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 3 20 21 20 21 21 3 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">110.46 110.4125 110.4936 110.4484 111.163 111.0696 109.2384 118.9449 115.7003 118.3875 117.8723 115.3788 115.5244 120.085 117.75 118.5759 114.7772 118.954 115.6931 118.3719 117.874 115.3821 115.5192 120.0684 117.7596 118.5765 114.7819 112.1612 105.4443 114.1517 108.5191 109.8733 106.2852 111.762 104.5752 114.0791 109.0185 110.2625 106.7627 111.184 109.9291 111.8047 106.7089 109.6214 107.3941 112.6487 111.9303 109.33 109.249 106.2653 107.1151</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">8 8 8 8 4 4 4 5 5 5 9 9 9 9 6 6 6 7 7 7 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 13 13 16 16 17 17 3 3 3 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 5 5 8 8 8 8 8 8 6 6 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">12 13 14 15 3 20 21 3 20 21 16 17 18 19 3 22 23 3 22 23 1 20 21 1 20 21 2 22 23 2 22 23 11 24 25 11 24 25 14 15 14 15 18 19 18 19 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-4.5879 -148.6568 148.6469 4.2222 -179.8447 62.2291 -54.0483 -113.008 129.0658 12.7884 -4.5478 -148.6259 148.6132 4.2147 -179.7613 62.4413 -53.8286 -112.927 129.2756 13.0057 -175.9131 -59.8297 55.9899 62.2307 178.3141 -65.8663 58.7185 173.8189 -69.2812 -178.3656 -63.2652 53.6347 179.9959 -62.0671 57.112 57.0243 174.9614 -65.8596 -146.9771 -1.3065 -0.1609 145.5098 -146.9633 -1.265 -0.1649 145.5333 -76.4366 47.142 165.6597 163.6949 -72.7266 45.7912 47.6944 171.2729 -70.2093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">145</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5050 NPrTT= 25035 LenC2= 4837 LenP2D= 16578.</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= 144 RedAO= T EigKep= 4.00D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 8 out of a maximum of 145</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="78">0.00283 0.00433 0.00691 0.00739 0.00827 0.00854 0.02085 0.02457 0.02478 0.03663 0.03691 0.03725 0.04189 0.04241 0.04364 0.04477 0.04681 0.05149 0.05386 0.05441 0.05509 0.05660 0.05809 0.06675 0.06753 0.09557 0.09835 0.10034 0.11928 0.12223 0.12238 0.12346 0.12833 0.13082 0.13334 0.14088 0.15822 0.16001 0.16014 0.16134 0.16324 0.16797 0.17488 0.17801 0.18870 0.19638 0.22007 0.22696 0.27311 0.27580 0.30178 0.31198 0.31507 0.33336 0.33655 0.33793 0.33937 0.33997 0.34115 0.34141 0.34186 0.34248 0.34306 0.34646 0.35055 0.35312 0.35680 0.35683 0.35701 0.35738 0.35753 0.35758 0.35764 0.36146 0.36487 0.37292 0.40336 0.43754</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.93304355D-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">0.00174337 0.00000183 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">2.84699 2.85673 2.80850 2.84989 2.85922 2.81635 2.79078 2.78224 2.80636 2.87276 2.07864 2.06788 2.06853 2.07828 2.87107 2.07872 2.06772 2.06832 2.07847 2.08469 2.14964 2.08460 2.14953 2.91108 2.08317 2.12448 2.08837 2.08659 2.08895 1.99610 2.03471 1.99265 2.03071 1.94428 1.98504 1.97211 2.06251 2.01322 2.04083 2.10297 2.00604 2.01346 2.05890 2.09770 2.04422 2.01113 2.06230 2.01243 2.03926 2.10301 2.00733 2.01118 2.05924 2.09789 2.04309 2.01248 1.94580 1.88259 1.93422 1.87029 1.94125 1.88658 1.94719 1.87104 1.93171 1.88815 1.94238 1.88012 1.97765 1.85356 1.94791 1.89510 1.91188 1.87329 1.97327 1.91690 1.91528 1.89231 1.87149 1.89248 0.02562 -2.44463 2.51628 0.04153 -3.05197 1.18242 -0.87956 -1.86894 2.36545 0.30347 0.02344 -2.44773 2.51774 0.04338 -3.00889 1.21010 -0.83585 -1.83026 2.38872 0.34278 -3.12463 -1.06841 0.99010 0.90541 2.96163 -1.26304 0.97328 3.02720 -1.19377 -3.04993 -0.99601 1.06620 -2.94942 -0.87052 1.16564 1.09480 -3.10949 -1.07333 -2.58289 0.00788 0.00002 2.59079 -2.58466 0.00733 -0.00182 2.59017 -1.23113 0.88490 2.96373 2.99720 -1.16996 0.90887 0.95647 3.07250 -1.13185</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">0.00007 0.00003 0.00000 0.00013 0.00009 0.00011 0.00001 -0.00005 0.00006 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00007 0.00006 0.00003 0.00002 -0.00002 -0.00003 0.00006 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">-0.00010 -0.00008 0.00011 -0.00001 0.00002 0.00026 0.00008 -0.00003 -0.00002 0.00005 0.00000 0.00007 0.00006 -0.00001 0.00001 0.00001 0.00005 0.00006 0.00001 0.00000 0.00008 0.00000 0.00005 0.00005 0.00003 0.00007 0.00003 0.00002 0.00003 0.00002 0.00013 -0.00010 -0.00012 -0.00002 -0.00015 0.00011 0.00025 -0.00018 0.00046 -0.00028 -0.00014 -0.00012 0.00023 -0.00025 0.00047 -0.00019 0.00020 -0.00023 0.00044 -0.00024 -0.00013 -0.00011 0.00023 -0.00021 0.00039 -0.00018 -0.00008 0.00007 0.00002 0.00009 -0.00011 0.00002 -0.00013 0.00014 -0.00013 -0.00006 0.00009 0.00010 0.00004 -0.00010 0.00000 0.00014 -0.00006 -0.00002 0.00000 0.00006 -0.00011 0.00003 0.00005 -0.00003 -0.00028 -0.00010 0.00027 0.00047 -0.00088 -0.00099 -0.00107 -0.00078 -0.00088 -0.00096 -0.00055 -0.00028 0.00027 0.00043 -0.00020 -0.00015 -0.00027 -0.00027 -0.00021 -0.00034 -0.00026 -0.00016 -0.00014 -0.00027 -0.00017 -0.00015 0.00101 0.00107 0.00121 0.00088 0.00094 0.00107 -0.00075 -0.00062 -0.00070 -0.00069 -0.00056 -0.00065 0.00004 0.00003 0.00006 0.00005 0.00001 -0.00005 0.00012 0.00007 -0.00092 -0.00083 -0.00090 -0.00091 -0.00082 -0.00090 -0.00093 -0.00084 -0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">0.00019 0.00007 -0.00010 0.00044 0.00033 0.00027 -0.00001 -0.00028 0.00008 -0.00017 -0.00003 -0.00001 -0.00001 -0.00002 -0.00027 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 -0.00002 -0.00006 -0.00003 -0.00001 -0.00003 -0.00001 -0.00006 0.00031 0.00013 -0.00011 -0.00023 0.00003 0.00015 0.00049 0.00016 0.00004 -0.00011 -0.00006 -0.00001 -0.00011 0.00008 -0.00004 -0.00003 0.00003 0.00016 0.00000 -0.00006 -0.00011 -0.00002 -0.00011 -0.00004 -0.00003 -0.00003 0.00006 0.00000 -0.00005 -0.00004 0.00004 -0.00003 0.00007 0.00000 -0.00020 -0.00017 0.00010 0.00023 0.00003 -0.00001 -0.00014 0.00009 0.00008 0.00004 -0.00006 0.00001 -0.00015 0.00011 0.00001 0.00004 -0.00001 0.00018 -0.00010 -0.00030 -0.00031 -0.00060 -0.00062 -0.00066 -0.00059 -0.00061 -0.00065 -0.00019 -0.00040 0.00006 0.00017 0.00049 0.00049 0.00066 0.00008 0.00008 0.00025 -0.00037 -0.00040 -0.00030 -0.00120 -0.00123 -0.00113 0.00100 0.00081 0.00105 0.00164 0.00146 0.00170 0.00046 0.00046 0.00035 -0.00015 -0.00015 -0.00026 0.00018 0.00011 -0.00016 -0.00023 0.00021 0.00024 -0.00015 -0.00012 -0.00063 -0.00071 -0.00076 -0.00050 -0.00058 -0.00062 -0.00049 -0.00057 -0.00062</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">0.00010 -0.00001 0.00001 0.00043 0.00035 0.00053 0.00007 -0.00031 0.00006 -0.00012 -0.00003 0.00006 0.00006 -0.00003 -0.00026 -0.00003 0.00004 0.00004 -0.00002 -0.00003 0.00005 -0.00008 0.00002 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00003 0.00033 0.00026 -0.00021 -0.00035 0.00001 0.00000 0.00060 0.00041 -0.00014 0.00034 -0.00034 -0.00015 -0.00024 0.00031 -0.00029 0.00044 -0.00016 0.00037 -0.00022 0.00038 -0.00035 -0.00014 -0.00023 0.00019 -0.00024 0.00036 -0.00011 -0.00008 0.00002 -0.00002 0.00013 -0.00013 0.00010 -0.00013 -0.00006 -0.00029 0.00005 0.00032 0.00013 0.00003 -0.00025 0.00009 0.00022 -0.00002 -0.00008 0.00001 -0.00009 0.00000 0.00005 0.00008 -0.00005 -0.00010 -0.00020 -0.00003 0.00016 -0.00148 -0.00161 -0.00173 -0.00137 -0.00149 -0.00161 -0.00074 -0.00068 0.00033 0.00060 0.00029 0.00034 0.00039 -0.00019 -0.00013 -0.00009 -0.00062 -0.00056 -0.00044 -0.00146 -0.00140 -0.00128 0.00201 0.00189 0.00225 0.00253 0.00240 0.00277 -0.00029 -0.00016 -0.00035 -0.00084 -0.00070 -0.00090 0.00021 0.00014 -0.00010 -0.00018 0.00021 0.00019 -0.00003 -0.00005 -0.00154 -0.00154 -0.00166 -0.00141 -0.00140 -0.00152 -0.00142 -0.00142 -0.00153</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">2.84709 2.85672 2.80851 2.85032 2.85957 2.81688 2.79084 2.78193 2.80642 2.87264 2.07861 2.06794 2.06859 2.07825 2.87082 2.07870 2.06777 2.06836 2.07845 2.08466 2.14968 2.08453 2.14955 2.91108 2.08317 2.12454 2.08838 2.08661 2.08892 1.99643 2.03497 1.99244 2.03036 1.94429 1.98504 1.97271 2.06292 2.01308 2.04118 2.10263 2.00589 2.01323 2.05921 2.09740 2.04466 2.01098 2.06267 2.01221 2.03964 2.10266 2.00719 2.01095 2.05942 2.09765 2.04345 2.01237 1.94572 1.88261 1.93420 1.87042 1.94112 1.88668 1.94706 1.87098 1.93142 1.88820 1.94270 1.88024 1.97769 1.85332 1.94800 1.89532 1.91186 1.87321 1.97328 1.91681 1.91527 1.89236 1.87157 1.89244 0.02553 -2.44483 2.51625 0.04169 -3.05345 1.18082 -0.88129 -1.87031 2.36396 0.30186 0.02270 -2.44841 2.51808 0.04397 -3.00860 1.21044 -0.83546 -1.83045 2.38859 0.34269 -3.12525 -1.06898 0.98966 0.90395 2.96023 -1.26432 0.97529 3.02909 -1.19152 -3.04741 -0.99361 1.06897 -2.94971 -0.87068 1.16529 1.09396 -3.11019 -1.07423 -2.58267 0.00803 -0.00009 2.59061 -2.58444 0.00752 -0.00185 2.59012 -1.23267 0.88336 2.96208 2.99579 -1.17136 0.90735 0.95505 3.07108 -1.13339</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">0.000132 0.000026 0.007659 0.001743</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">-3.577400e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 5 8 6 7 9 8 9 10 5 12 13 14 15 7 16 17 18 19 20 21 22 23 11 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.5066 1.5117 1.4862 1.5081 1.513 1.4903 1.4768 1.4723 1.4851 1.5202 1.1 1.0943 1.0946 1.0998 1.5193 1.1 1.0942 1.0945 1.0999 1.1032 1.1375 1.1031 1.1375 1.5405 1.1024 1.1242 1.1051 1.1042 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 5 6 7 8 8 9 1 1 5 5 12 1 1 4 4 14 2 2 7 7 16 2 2 6 6 18 1 1 1 3 3 20 2 2 2 3 3 22 3 3 3 11 11 24 10 10 10 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">8 8 9 9 9 10 10 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 3 20 21 20 21 21 3 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">114.3682 116.5802 114.1705 116.3514 111.3992 113.7344 112.9934 118.1732 115.3492 116.9311 120.4913 114.9375 115.3629 117.9664 120.1891 117.1253 115.2295 118.1613 115.304 116.8412 120.4936 115.0115 115.2321 117.9856 120.2004 117.0607 115.3068 111.486 107.8644 110.8227 107.1598 111.2256 108.093 111.5659 107.2025 110.679 108.1832 111.2903 107.7228 113.3112 106.2014 111.607 108.5812 109.5426 107.3316 113.0598 109.8304 109.7373 108.4216 107.2285 108.4313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">8 8 8 8 4 4 4 5 5 5 9 9 9 9 6 6 6 7 7 7 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 13 13 16 16 17 17 3 3 3 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 4 5 5 8 8 8 8 8 8 6 6 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">12 13 14 15 3 20 21 3 20 21 16 17 18 19 3 22 23 3 22 23 1 20 21 1 20 21 2 22 23 2 22 23 11 24 25 11 24 25 14 15 14 15 18 19 18 19 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">1.4682 -140.0671 144.172 2.3793 -174.8649 67.7479 -50.3951 -107.0823 135.5304 17.3875 1.3431 -140.2447 144.2561 2.4852 -172.3966 69.3334 -47.8906 -104.8664 136.8637 19.6397 -179.028 -61.2155 56.7286 51.8765 169.689 -72.3669 55.7649 173.4459 -68.3979 -174.7483 -57.0673 61.0889 -168.9893 -49.8772 66.7862 62.7274 -178.1605 -61.4971 -147.9885 0.4518 0.001 148.4413 -148.09 0.4199 -0.1042 148.4056 -70.5384 50.7011 169.8094 171.7268 -67.0337 52.0746 54.8019 176.0414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.1440"
                                 y3="0.4676"
                                 z3="0.5137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="2.0565" y3="0.6456" z3="0.4791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.0105"
                                 y3="-0.6563"
                                 z3="0.3202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.8893"
                                 y3="1.6670"
                                 z3="0.1673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.0998"
                                 y3="0.3819"
                                 z3="-0.5788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.4290" y3="0.7628" z3="0.0129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.3485"
                                 y3="1.6518"
                                 z3="-0.5298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7792"
                                 y3="0.5453"
                                 z3="-0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.4065"
                                 y3="-0.5142"
                                 z3="-0.1293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5752"
                                 y3="-1.8560"
                                 z3="-0.2918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2365"
                                 y3="-3.0956"
                                 z3="0.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.3755"
                                 y3="2.4760"
                                 z3="-0.3359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.6475"
                                 y3="1.9697"
                                 z3="0.8773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.9998"
                                 y3="-0.1817"
                                 z3="-0.3681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.7508"
                                 y3="0.3136"
                                 z3="-1.6007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.8316"
                                 y3="-0.0090"
                                 z3="-0.6305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.1291"
                                 y3="1.1904"
                                 z3="0.7183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.3203"
                                 y3="2.6782"
                                 z3="-0.1867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0226"
                                 y3="1.5059"
                                 z3="-1.5512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.3240"
                                 y3="1.4086"
                                 z3="0.4936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.7204"
                                 y3="0.7487"
                                 z3="-1.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9855"
                                 y3="-1.3732"
                                 z3="0.2271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.4566"
                                 y3="-0.5317"
                                 z3="-1.2282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.5835"
                                 y3="-2.0229"
                                 z3="0.1039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.6626"
                                 y3="-1.7566"
                                 z3="-1.3812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.1602"
                                 y3="-3.1652"
                                 z3="-0.5391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.4780"
                                 y3="-3.1499"
                                 z3="1.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.3488"
                                 y3="-3.9897"
                                 z3="-0.2003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N3/c1-2-9(7-10-3-4-10)8-11-5-6-11/h2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,5,6,7,8,9,3,1,2/E:(3,4,5,6)(7,8)(10,11)/rA:28NNNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.204412 0.000000 2.437717 2.430290 0.000000 1.453969 5.059784 3.718863 0.000000 1.454116 5.270305 3.400004 1.500819 0.000000 5.603238 1.454247 3.714084 6.384539 6.566614 0.000000 4.761699 1.454504 3.393533 5.284007 5.594553 1.500775 0.000000 1.462928 2.878861 1.474695 2.396084 2.395516 4.213865 3.358550 0.000000 3.739443 1.462117 1.473451 4.826956 4.616469 2.396134 2.395688 2.432017 0.000000 2.917033 3.711891 1.468628 4.239972 3.385878 4.794223 4.572672 2.426685 2.398743 0.000000 4.310903 4.183106 2.465279 5.698088 4.859183 5.008020 5.227569 3.780267 2.839458 1.519263 0.000000 2.192962 4.863868 3.991837 1.082442 2.229095 6.062090 4.799279 2.526609 4.825713 4.691402 6.165186 0.000000 2.156159 5.869192 4.537312 1.081940 2.222906 7.230536 6.167091 3.322435 5.720657 5.043987 6.437179 1.829256 0.000000 2.154798 6.170976 4.096524 2.222061 1.082608 7.498287 6.609749 3.321290 5.421777 3.812740 5.158177 3.114925 2.510709 0.000000 2.205133 5.248421 3.500763 2.230851 1.082010 6.402766 5.379634 2.545548 4.487027 3.339703 4.821962 2.533090 3.112430 1.823356 0.000000 6.102797 2.193329 3.990443 6.972514 6.942606 1.082463 2.228897 4.685627 2.527358 4.790200 4.786090 6.692541 7.881983 7.837698 6.661332 0.000000 6.317918 2.156315 4.531186 7.056110 7.388717 1.081929 2.222876 5.003405 3.322144 5.694848 5.828975 6.713712 7.817167 8.315163 7.312972 1.829297 0.000000 5.030635 2.155074 4.087911 5.318625 5.899510 2.222119 1.082594 3.766742 3.321106 5.380886 6.142651 4.702519 6.103172 6.939423 5.771203 3.114808 2.510843 0.000000 4.764707 2.205308 3.496540 5.206338 5.333659 2.230822 1.082015 3.340129 2.546013 4.431368 5.187321 4.664904 6.185690 6.365298 4.920303 2.532803 3.112477 1.823396 0.000000 2.048972 2.499832 2.098993 2.598847 3.147891 3.838377 2.872064 1.096994 2.660788 3.367130 4.561163 2.456841 3.392302 4.096717 3.387400 4.532351 4.464101 3.011148 3.114034 0.000000 2.160531 3.189745 2.118597 2.668458 2.460560 4.292726 3.247185 1.100264 2.652510 2.727249 4.119859 2.507404 3.730580 3.483809 2.139094 4.637155 5.193444 3.712057 2.883207 1.758095 0.000000 4.530282 2.035706 2.103150 5.745439 5.439681 2.586904 3.139314 3.373300 1.095510 2.656979 2.461549 5.843940 6.582433 6.131701 5.349643 2.450429 3.377624 4.086216 3.384220 3.625358 3.681197 0.000000 4.122758 2.158886 2.122327 5.066414 4.692245 2.665787 2.459862 2.765742 1.100181 2.599774 3.111345 4.952519 6.061515 5.534851 4.307610 2.504214 3.727834 3.483412 2.139275 3.146410 2.529563 1.762315 0.000000 2.585476 4.528937 2.110739 3.914651 2.923749 5.735291 5.419005 2.693495 3.357180 1.095948 2.113453 4.589204 4.560603 3.074298 3.118891 5.823954 6.583053 6.117552 5.309966 3.676057 3.137666 3.629745 3.638733 0.000000 3.276012 4.077350 2.135061 4.367732 3.340205 5.003207 4.626964 2.683270 2.718821 1.097411 2.152257 4.684184 5.281644 3.826694 2.948642 4.880112 6.004423 5.476493 4.228842 3.694322 2.523177 3.121868 2.452508 1.767624 0.000000 5.022286 4.045032 2.890465 6.344100 5.543563 4.569611 4.961414 4.220414 2.693771 2.187870 1.094511 6.660751 7.175470 5.962895 5.340877 4.135980 5.419103 5.967859 4.856671 4.918228 4.376696 2.116470 2.738254 3.040755 2.452730 0.000000 4.507545 4.158940 2.657435 5.952462 5.303743 5.022295 5.408079 4.060252 3.057347 2.179737 1.095433 6.471996 6.579109 5.572131 5.456583 4.913726 5.685327 6.248587 5.581180 4.669508 4.633190 2.492087 3.644789 2.556201 3.074624 1.785626 0.000000 4.857990 5.266219 3.392871 6.211886 5.179011 6.074824 6.261830 4.559465 3.894255 2.147628 1.096186 6.777254 6.896165 5.278146 5.123389 5.788505 6.908607 7.182282 6.135967 5.442771 4.834952 3.532379 4.034081 2.342077 2.545532 1.752617 1.763057 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4324725 0.7132156 0.5054500</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">9   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">10  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">11  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">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.15975 0.83026 0.87695 0.81778 0.89035 0.97485 1.07546 -0.00695 0.18084 0.26237 1.15975 0.83026 0.87606 0.82219 0.91497 0.92749 1.09929 0.08632 0.06177 0.28588 1.15946 0.83069 0.84140 0.76192 0.89176 0.90466 1.20967 0.01898 0.03791 0.35769 1.17419 0.81429 0.74872 0.58138 0.92402 0.84386 0.92105 0.17907 0.08617 0.16514 1.17420 0.81425 0.75085 0.57014 0.91354 0.89431 0.87978 0.19556 0.12451 0.15099 1.17419 0.81429 0.74851 0.58368 0.82970 0.93379 0.92542 0.07797 0.18016 0.17281 1.17420 0.81424 0.75053 0.57173 0.89351 0.90106 0.89365 0.12580 0.17406 0.17231 1.17432 0.81413 0.74075 0.63848 0.81622 0.88567 0.92918 0.03677 0.15097 0.19633 1.17432 0.81412 0.74015 0.64259 0.83778 0.87989 0.91367 0.07734 0.10316 0.20211 1.17427 0.81421 0.73319 0.59483 0.92630 0.82484 0.90946 0.16180 0.03620 0.16318 1.17420 0.81431 0.72493 0.68800 0.90944 0.89031 0.93058 0.20155 0.17218 0.24350 0.52003 0.25682 0.52048 0.23196 0.52163 0.23365 0.51973 0.25563 0.51996 0.25613 0.52031 0.23108 0.52153 0.23240 0.51969 0.25340 0.51953 0.21374 0.52225 0.32953 0.52305 0.21989 0.52212 0.32057 0.51858 0.23164 0.52142 0.31388 0.51887 0.26302 0.51080 0.24364 0.51440 0.26601</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6488 0.4554 -3.7175</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8011</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.6077 -64.1342 -73.4875</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3505 0.2874 0.2965</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1354 2.6089 -6.7443 -1.3505 0.2874 0.2965</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.4323 12.9820 4.1147 -3.1330 4.3221 2.7534 -0.0230 2.8992 6.6694 -1.6881</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1805.7282 -979.0203 -174.6938 7.4240 0.3071 17.7780 0.3973 1.0831 -4.0831 -471.8764 -361.0597 -198.8912 24.1941 -1.1607 -1.8231</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="-2.079521"
                                 y3="0.440882"
                                 z3="0.455782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.157894"
                                 y3="0.591861"
                                 z3="0.44785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.081225"
                                 y3="-0.689397"
                                 z3="0.229445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.940862"
                                 y3="1.634894"
                                 z3="0.136152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.137226"
                                 y3="0.329967"
                                 z3="-0.618572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.535581"
                                 y3="0.887077"
                                 z3="-0.08991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.378377"
                                 y3="1.817573"
                                 z3="-0.411391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.67196"
                                 y3="0.558825"
                                 z3="-0.006428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.481324"
                                 y3="-0.562799"
                                 z3="-0.208005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.58722"
                                 y3="-1.901568"
                                 z3="-0.30836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.058069"
                                 y3="-3.216245"
                                 z3="0.169452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.487238"
                                 y3="2.468579"
                                 z3="-0.419837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.640723"
                                 y3="1.931846"
                                 z3="0.923202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.982547"
                                 y3="-0.322792"
                                 z3="-0.378719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.806461"
                                 y3="0.302459"
                                 z3="-1.667073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.915883"
                                 y3="0.264598"
                                 z3="-0.91327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.280735"
                                 y3="1.166625"
                                 z3="0.660993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.281389"
                                 y3="2.775651"
                                 z3="0.108833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.994606"
                                 y3="1.801227"
                                 z3="-1.442014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.185447"
                                 y3="1.349966"
                                 z3="0.588877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.630154"
                                 y3="0.864403"
                                 z3="-1.101357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.021501"
                                 y3="-1.474486"
                                 z3="0.098458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.554502"
                                 y3="-0.481052"
                                 z3="-1.340183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.626676"
                                 y3="-1.867339"
                                 z3="0.057118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.626627"
                                 y3="-1.888573"
                                 z3="-1.43182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.05352"
                                 y3="-3.396522"
                                 z3="-0.275367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.164066"
                                 y3="-3.203703"
                                 z3="1.268458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.585013"
                                 y3="-4.070856"
                                 z3="-0.109915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N3/c1-2-9(7-10-3-4-10)8-11-5-6-11/h2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,5,6,7,8,9,3,1,2/E:(3,4,5,6)(7,8)(10,11)/rA:28NNNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.240111 0.000000 2.448997 2.449873 0.000000 1.506565 5.213673 3.813665 0.000000 1.511714 5.407785 3.480900 1.520197 0.000000 5.659173 1.508099 3.810490 6.523392 6.716860 0.000000 4.745537 1.513036 3.460127 5.350465 5.716447 1.519307 0.000000 1.486195 2.866276 1.476815 2.515187 2.550418 4.221152 3.324605 0.000000 3.758671 1.490347 1.472300 4.950154 4.721928 2.517153 2.551909 2.436249 0.000000 2.880616 3.784798 1.485063 4.271275 3.402721 4.982143 4.757877 2.480298 2.466018 0.000000 4.245687 4.357573 2.527666 5.703354 4.838028 5.384943 5.573197 3.849030 3.034617 1.540480 0.000000 2.245995 5.084506 4.122060 1.099967 2.244023 6.235732 4.908980 2.667077 4.998360 4.766621 6.256442 0.000000 2.208803 5.970384 4.604902 1.094274 2.279604 7.322383 6.166342 3.400434 5.808464 5.053286 6.383733 1.849964 0.000000 2.213842 6.262972 4.125349 2.276562 1.094619 7.620331 6.711451 3.446133 5.471803 3.745094 4.999914 3.166921 2.625878 0.000000 2.248136 5.403839 3.594342 2.246122 1.099780 6.561305 5.545706 2.716535 4.611145 3.410113 4.894858 2.519837 3.171817 1.853098 0.000000 6.152255 2.247282 4.113454 7.070640 7.059566 1.100014 2.242217 4.685855 2.666282 5.033500 5.307662 6.789769 7.953279 7.938260 6.764582 0.000000 6.404816 2.209578 4.611608 7.255769 7.573864 1.094192 2.278751 5.034288 3.403346 5.835275 6.105904 6.976298 7.962651 8.460567 7.509662 1.850695 0.000000 4.958735 2.213396 4.106315 5.345463 5.989313 2.275787 1.094510 3.694574 3.447570 5.502667 6.391372 4.807659 6.037104 7.005351 5.929312 3.165699 2.625115 0.000000 4.695814 2.249626 3.557809 5.184314 5.401699 2.244652 1.099878 3.273384 2.715668 4.654211 5.614447 4.645118 6.112957 6.431827 5.034600 2.516368 3.170449 1.853880 0.000000 2.105152 2.466953 2.087895 2.806859 3.348332 3.810652 2.791485 1.103171 2.659289 3.396900 4.591895 2.750825 3.519843 4.260555 3.613350 4.500597 4.470525 2.889343 3.013434 0.000000 2.169036 3.201177 2.165961 2.732115 2.608469 4.286828 3.230456 1.137539 2.700615 2.877722 4.329006 2.546882 3.781772 3.629073 2.317785 4.589292 5.226284 3.687074 2.807677 1.813953 0.000000 4.540341 2.100111 2.097186 5.856168 5.512046 2.811566 3.350367 3.376402 1.103125 2.674570 2.625610 6.012081 6.659135 6.132103 5.439104 2.763457 3.520803 4.258088 3.619955 3.617825 3.733796 0.000000 4.157111 2.170780 2.162795 5.183154 4.815681 2.712864 2.612489 2.795958 1.137481 2.769386 3.464043 5.087535 6.159168 5.622132 4.442831 2.512841 3.761900 3.637873 2.326554 3.178257 2.576821 1.809610 0.000000 2.385767 4.530266 2.081867 3.741519 2.750722 5.852976 5.462465 2.608024 3.381091 1.102368 2.161142 4.446148 4.386376 2.850562 3.012100 6.017206 6.668366 6.069020 5.368375 3.565243 3.130101 3.669501 3.740874 0.000000 3.331711 4.176035 2.167689 4.497670 3.447666 5.179665 4.879225 2.832588 2.774681 1.124226 2.189885 4.844662 5.406154 3.850050 3.099619 5.053656 6.147870 5.708340 4.526100 3.842654 2.772741 3.086390 2.597468 1.793735 0.000000 5.007613 4.201176 2.920396 6.437358 5.618440 4.954214 5.381499 4.323699 2.866624 2.219910 1.105118 6.852535 7.201666 5.900887 5.524379 4.690825 5.666920 6.304838 5.409556 4.981074 4.655373 2.184251 3.144007 3.103611 2.536570 0.000000 4.356274 4.365209 2.721790 5.859583 5.190976 5.472363 5.739188 4.059666 3.299922 2.178610 1.104177 6.484946 6.400741 5.311049 5.452939 5.555644 6.034545 6.448291 5.978867 4.617346 4.774546 2.794486 4.018849 2.541647 3.105843 1.792123 0.000000 4.786371 5.438343 3.463135 6.177876 5.112706 6.446767 6.598952 4.631654 4.072571 2.178347 1.105424 6.817530 6.814479 5.065913 5.146402 6.300763 7.190341 7.425548 6.550594 5.480262 5.034061 3.684898 4.356350 2.443041 2.551769 1.779577 1.792480 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3531351 0.6916860 0.4836998</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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5050 NPrTT= 25035 LenC2= 4823 LenP2D= 16439.</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= 144 RedAO= T EigKep= 4.15D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28.</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">-478.287870197991</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.352752377425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064882179434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.470571375202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117818997777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.471436942740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000865567537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475546798444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004109855705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475569828926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023030482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475575438245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005609319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475422777815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000152660430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475422936611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475422956241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475422987405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475422989008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475422989090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475422989089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.475422989087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-478.475422989</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.771130458108e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.423811127399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.126334903812e+02</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=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   939524096 MDV=   884939535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939535 LenY=   884918358</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=  10440 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">2.55247513e-01 1.79153815e-01 -1.46259321e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 7 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">0.027279334 -0.021401261 0.010475480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028801751 -0.013122764 0.011818173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669248 0.004135760 0.000156146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019983366 0.020878660 -0.000932271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034243791 -0.007836184 -0.013577216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027639374 0.007613108 -0.002444986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008751783 0.035161284 -0.010244346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025781097 0.002614769 0.029761803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008366899 -0.017018136 0.029754920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002335320 -0.008369439 0.014401755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000124128 -0.012966770 -0.004468415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004498501 0.008164016 -0.005206780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004137344 0.004962389 0.006438028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007621858 -0.005374725 -0.000695949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004777866 -0.001088573 -0.009221569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004431619 -0.007163431 -0.006706476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006949218 0.000577528 0.005806017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000919816 0.009278551 0.000623533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004017353 -0.002559391 -0.009371800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008500193 0.000859885 0.003598077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005003286 0.002969572 -0.019992338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002566703 -0.007812296 0.001649552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003647709 0.004281747 -0.019822321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005418727 0.006234795 0.002599753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001464779 0.001418052 -0.016425812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006425259 -0.000982389 -0.001718122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001013228 0.002508182 0.005303612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003269068 -0.005962941 -0.001558446</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035161284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012213008</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497085256507</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497106960278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021703770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497106568612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000391666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497107256210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000687598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497107266446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497107271180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497107271218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497107271234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-478.497107271</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.761299608946e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.397002224320e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.999737941797e+02</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=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   939524096 MDV=   884939535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939535 LenY=   884918358</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-14.001700 -13.999370 -13.981253 -9.944186 -9.939437 -9.926005 -9.925339 -9.924114 -9.923254 -9.910410 -9.877734 -0.888624 -0.879550 -0.826164 -0.678129 -0.671002 -0.615415 -0.560584 -0.555489 -0.546167 -0.541617 -0.502386 -0.457570 -0.440524 -0.436816 -0.426462 -0.403551 -0.393282 -0.381892 -0.368477 -0.358390 -0.333983 -0.332288 -0.323492 -0.313158 -0.302581 -0.294046 -0.290672 -0.271647 -0.267710 -0.188842 -0.184596 -0.156095 0.054400 0.060147 0.065749 0.072466 0.081835 0.086272 0.092494 0.099282 0.103795 0.124170 0.126931 0.137007 0.144828 0.155618 0.157622 0.163181 0.175011 0.180913 0.182757 0.187958 0.199972 0.206570 0.211084 0.221232 0.230304 0.234693 0.237803 0.251797 0.263237 0.269445 0.274109 0.291378 0.295775 0.300881 0.305159 0.325770 0.337151 0.342157 0.352141 0.362896 0.371114 0.381803 0.384087 0.400195 0.401047 0.406486 0.424963 0.435174 0.452164 0.471773 0.479801 0.519214 0.551137 0.587067 0.606224 0.646851 0.666440 0.686076 0.751199 0.803371 0.842456 0.857747 0.867705 0.892462 0.895324 0.901821 0.922546 0.940525 0.969285 1.002323 1.015413 1.053964 1.057491 1.071442 1.091085 1.099010 1.106313 1.148231 1.180024 1.186499 1.204482 1.220767 1.227802 1.237991 1.253470 1.318935 1.352054 1.475737 1.490249 1.586076 22.457519 22.481089 22.517706 22.579279 22.589332 22.599101 22.600791 22.654816 31.515817 31.529399 31.564558</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">22.048323 22.048280 22.047975 15.958911 15.958901 15.957430 15.956904 15.957442 15.956990 15.958931 15.957049 1.706636 1.732415 1.779672 1.441127 1.597329 1.667871 1.360780 1.379675 1.476166 1.560683 1.344637 1.106629 1.173371 1.052376 1.132824 1.159090 1.262767 1.086887 1.243166 1.193411 1.073810 1.069212 1.271294 1.225056 1.206853 1.445601 1.430876 1.447976 1.553245 1.735683 1.710577 1.630148 1.375345 1.525525 1.578034 1.570180 1.251263 1.246813 1.322230 1.237694 1.266938 1.155986 1.280498 1.306715 1.250402 1.381629 1.191530 1.209086 1.260125 1.256375 1.354288 1.279238 1.210288 1.229498 1.405562 1.484355 1.135746 1.239201 1.305568 1.364288 1.667417 1.677499 1.803143 1.405603 1.556550 1.150399 1.205557 1.790731 2.073081 1.546680 1.922425 2.055969 2.419999 2.294840 2.011683 1.747852 2.578954 2.328191 1.712219 1.735888 2.100946 2.170111 1.876125 1.845164 1.894486 1.938636 2.083749 2.253925 2.178515 2.288911 2.258548 2.309863 2.504209 2.700769 2.853467 2.961426 2.885493 2.924521 2.903511 2.658304 2.772052 2.572090 2.969354 2.664807 2.685446 2.554962 2.574934 2.624174 2.616057 2.558846 2.609610 2.657927 2.536696 2.756812 2.662334 2.828961 2.754813 2.923257 2.836807 4.231709 3.843629 4.070080 57.398814 57.407301 57.402074 57.403225 57.395403 57.383653 57.384281 57.382134 80.071516 80.071577 80.072825</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.761299608946D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT965S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T13:58:00.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N 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="28">-0.061658 -0.063972 -0.014147 -0.437896 -0.468134 -0.440517 -0.471093 -0.382824 -0.385143 -0.338266 -0.749004 0.223147 0.247561 0.244724 0.224643 0.223913 0.248608 0.246079 0.226917 0.266727 0.148221 0.257067 0.157314 0.249782 0.164696 0.218110 0.245562 0.219585</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.92601 -9.92534 -9.92411 -9.92325 -9.91041 -9.87773 -0.88862 -0.87955 -0.82616 -0.67813 -0.67100 -0.61541 -0.56058 -0.55549 -0.54617 -0.54162 -0.50239 -0.45757 -0.44052 -0.43682 -0.42646 -0.40355 -0.39328 -0.38189 -0.36848 -0.35839 -0.33398 -0.33229 -0.32349 -0.31316 -0.30258 -0.29405 -0.29067 -0.27165 -0.26771 -0.18884 -0.18460 -0.15610</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">0.05440 0.06015 0.06575 0.07247 0.08183 0.08627 0.09249 0.09928 0.10379 0.12417 0.12693 0.13701 0.14483 0.15562 0.15762 0.16318 0.17501 0.18091 0.18276 0.18796 0.19997 0.20657 0.21108 0.22123 0.23030 0.23469 0.23780 0.25180 0.26324 0.26945 0.27411 0.29138 0.29577 0.30088 0.30516 0.32577 0.33715 0.34216 0.35214 0.36290 0.37111 0.38180 0.38409 0.40019 0.40105 0.40649 0.42496 0.43517 0.45216 0.47177 0.47980 0.51921 0.55114 0.58707 0.60622 0.64685 0.66644 0.68608 0.75120 0.80337 0.84246 0.85775 0.86771 0.89246 0.89532 0.90182 0.92255 0.94052 0.96929 1.00232 1.01541 1.05396 1.05749 1.07144 1.09108 1.09901 1.10631 1.14823 1.18002 1.18650 1.20448 1.22077 1.22780 1.23799 1.25347 1.31894 1.35205 1.47574 1.49025 1.58608 22.45752 22.48109 22.51771 22.57928 22.58933 22.59910 22.60079 22.65482 31.51582 31.52940 31.56456</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="144">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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.15984 0.83027 0.87427 0.84337 0.86662 0.96059 1.06758 0.00636 0.21708 0.29514 1.15986 0.83025 0.87572 0.84677 0.89435 0.88481 1.11016 0.11901 0.05665 0.33596 1.15941 0.83081 0.83519 0.74487 0.89187 0.90064 1.22149 0.03268 0.04836 0.38210 1.17429 0.81432 0.74719 0.60272 0.88887 0.84061 0.91402 0.16747 0.08667 0.17114 1.17431 0.81429 0.74906 0.59494 0.87977 0.88854 0.87221 0.18302 0.12641 0.14390 1.17429 0.81432 0.74707 0.60369 0.82303 0.89771 0.92304 0.08468 0.15609 0.18350 1.17431 0.81429 0.74891 0.59561 0.88034 0.85820 0.90256 0.12824 0.13887 0.18355 1.17440 0.81420 0.74108 0.64835 0.80316 0.86699 0.92514 0.03608 0.12621 0.20271 1.17440 0.81419 0.73992 0.64879 0.82490 0.87812 0.89238 0.07264 0.11048 0.19557 1.17433 0.81426 0.73136 0.61454 0.91638 0.81145 0.90154 0.16094 0.03311 0.15947 1.17424 0.81435 0.72463 0.69071 0.90749 0.87736 0.92362 0.20791 0.15958 0.23389 0.51263 0.27618 0.51453 0.24545 0.51507 0.24301 0.51211 0.27398 0.51240 0.27655 0.51444 0.24470 0.51500 0.24194 0.51200 0.27381 0.51500 0.21796 0.50793 0.36129 0.51828 0.23532 0.50737 0.35435 0.51494 0.23455 0.51100 0.33144 0.51362 0.27748 0.50739 0.25272 0.50970 0.27690</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N 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="28">-0.121108 -0.113539 -0.047413 -0.407296 -0.426449 -0.407420 -0.424878 -0.338318 -0.351410 -0.317377 -0.713777 0.211186 0.240026 0.241919 0.213911 0.211053 0.240855 0.243060 0.214197 0.267041 0.130778 0.246405 0.138287 0.250511 0.157567 0.208899 0.239892 0.213400</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.29152961e-01 2.85055685e-01 -1.37040460e+00</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">0.3283 0.7245 -3.4832</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5729</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.4394 -63.9132 -73.2232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8459 -0.3110 0.5611</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0859 2.6121 -6.6979 -0.8459 -0.3110 0.5611</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.3215 14.7413 8.1682 -4.7083 4.5765 1.9500 -2.2929 4.4861 8.2556 -1.0228</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1859.6928 -1049.0516 -174.7556 -21.1922 -7.5459 -21.2353 13.1857 -2.6372 3.4478 -495.2889 -368.5776 -209.9824 27.5439 0.9178 -12.7281</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">-478.4971073</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.2E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.404E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0377377,1.941999,-4.9797367,-0.6288961,-0.2312337,0.4171993</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.129153 0.2850557 -1.3704046</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="-2.07952067"
                        y3="0.44088206"
                        z3="0.45578225">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000077261 -0.000054022 -0.000019974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000118262 -0.000032534 0.000204978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000107608 0.000027148 -0.000010258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000040642 0.000012866 -0.000031484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000641 0.000065054 0.000001005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000065895 0.000045192 -0.000099844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000077692 0.000032303 -0.000077204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021256 0.000048409 0.000028727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000089190 -0.000118662 -0.000045997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000044047 -0.000086178 0.000035401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007278 -0.000016472 -0.000044102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014754 0.000004184 0.000008979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003505 -0.000000760 -0.000004639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003820 0.000009165 0.000011811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016260 -0.000001188 0.000005209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015300 0.000006353 0.000016270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003389 0.000006606 -0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013218 -0.000007312 0.000008491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003870 0.000003326 0.000013827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014288 -0.000025648 -0.000006041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001940 -0.000022587 -0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011692 0.000029964 -0.000005779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005805 0.000016197 0.000010883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005528 0.000015487 -0.000012482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005386 0.000008107 -0.000008513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000020780 0.000008182 -0.000002779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005988 0.000008507 0.000001753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004548 0.000018310 0.000025059</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.15789408"
                        y3="0.59186086"
                        z3="0.44785044"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0812254"
                        y3="-0.6893974"
                        z3="0.22944474"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.94086152"
                        y3="1.63489413"
                        z3="0.13615159"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.13722574"
                        y3="0.32996742"
                        z3="-0.61857189"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.53558148"
                        y3="0.88707694"
                        z3="-0.08991031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.37837718"
                        y3="1.81757282"
                        z3="-0.41139117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.67196014"
                        y3="0.5588249"
                        z3="-0.0064281"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.48132415"
                        y3="-0.5627993"
                        z3="-0.20800542"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.58721966"
                        y3="-1.90156822"
                        z3="-0.30836043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0580695"
                        y3="-3.21624487"
                        z3="0.16945185"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.48723757"
                        y3="2.46857864"
                        z3="-0.41983675"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.64072326"
                        y3="1.93184613"
                        z3="0.92320236"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.98254668"
                        y3="-0.32279172"
                        z3="-0.37871879"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.80646146"
                        y3="0.30245889"
                        z3="-1.66707265"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.91588322"
                        y3="0.26459799"
                        z3="-0.91326965"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.28073494"
                        y3="1.16662466"
                        z3="0.66099346"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.28138927"
                        y3="2.77565063"
                        z3="0.10883285"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9946056"
                        y3="1.80122664"
                        z3="-1.44201392"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.18544679"
                        y3="1.34996557"
                        z3="0.58887688"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.63015414"
                        y3="0.86440271"
                        z3="-1.10135702"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.02150091"
                        y3="-1.47448622"
                        z3="0.09845843"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.55450202"
                        y3="-0.48105152"
                        z3="-1.34018314"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.62667616"
                        y3="-1.86733871"
                        z3="0.05711807"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.62662722"
                        y3="-1.88857273"
                        z3="-1.43181992"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.05352042"
                        y3="-3.39652156"
                        z3="-0.27536698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.16406621"
                        y3="-3.2037027"
                        z3="1.26845795"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.58501335"
                        y3="-4.070856"
                        z3="-0.10991472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1057</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N3/c1-2-9(7-10-3-4-10)8-11-5-6-11/h2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,5,6,7,8,9,3,1,2/E:(3,4,5,6)(7,8)(10,11)/rA:28NNNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145716</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17N3)]</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="-2.07952"
                        y3="0.44088"
                        z3="0.45578"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.15789"
                        y3="0.59186"
                        z3="0.44785"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.08123"
                        y3="-0.6894"
                        z3="0.22945"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.94086"
                        y3="1.63489"
                        z3="0.13615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.13723"
                        y3="0.32997"
                        z3="-0.61857"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.53558"
                        y3="0.88708"
                        z3="-0.08991"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.37838"
                        y3="1.81757"
                        z3="-0.41139"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.67196"
                        y3="0.55883"
                        z3="-0.00643"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.48132"
                        y3="-0.5628"
                        z3="-0.20801"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.58722"
                        y3="-1.90157"
                        z3="-0.30836"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.05807"
                        y3="-3.21625"
                        z3="0.16945"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.48724"
                        y3="2.46858"
                        z3="-0.41984"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.64072"
                        y3="1.93185"
                        z3="0.9232"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.98255"
                        y3="-0.32279"
                        z3="-0.37872"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.80646"
                        y3="0.30246"
                        z3="-1.66707"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.91588"
                        y3="0.2646"
                        z3="-0.91327"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.28073"
                        y3="1.16663"
                        z3="0.66099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.28139"
                        y3="2.77565"
                        z3="0.10883"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.99461"
                        y3="1.80123"
                        z3="-1.44201"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.18545"
                        y3="1.34997"
                        z3="0.58888"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.63015"
                        y3="0.8644"
                        z3="-1.10136"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.0215"
                        y3="-1.47449"
                        z3="0.09846"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5545"
                        y3="-0.48105"
                        z3="-1.34018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.62668"
                        y3="-1.86734"
                        z3="0.05712"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.62663"
                        y3="-1.88857"
                        z3="-1.43182"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.05352"
                        y3="-3.39652"
                        z3="-0.27537"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.16407"
                        y3="-3.2037"
                        z3="1.26846"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.58501"
                        y3="-4.07086"
                        z3="-0.10992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1057</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/C8H17N3/c1-2-9(7-10-3-4-10)8-11-5-6-11/h2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,5,6,7,8,9,3,1,2/E:(3,4,5,6)(7,8)(10,11)/rA:28NNNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/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-23166.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=000145716-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145716</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 14 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="28">14.0030740 14.0030740 14.0030740 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="28">2 2 2 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="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000251 0.000059 0.064363 0.020650</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">-6.837333e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">642.4013666735</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-2.079521"
                                 y3="0.440882"
                                 z3="0.455782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.157894"
                                 y3="0.591861"
                                 z3="0.44785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.081225"
                                 y3="-0.689397"
                                 z3="0.229445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.940862"
                                 y3="1.634894"
                                 z3="0.136152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.137226"
                                 y3="0.329967"
                                 z3="-0.618572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.535581"
                                 y3="0.887077"
                                 z3="-0.08991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.378377"
                                 y3="1.817573"
                                 z3="-0.411391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.67196"
                                 y3="0.558825"
                                 z3="-0.006428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.481324"
                                 y3="-0.562799"
                                 z3="-0.208005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.58722"
                                 y3="-1.901568"
                                 z3="-0.30836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.058069"
                                 y3="-3.216245"
                                 z3="0.169452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.487238"
                                 y3="2.468579"
                                 z3="-0.419837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.640723"
                                 y3="1.931846"
                                 z3="0.923202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.982547"
                                 y3="-0.322792"
                                 z3="-0.378719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.806461"
                                 y3="0.302459"
                                 z3="-1.667073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.915883"
                                 y3="0.264598"
                                 z3="-0.91327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.280735"
                                 y3="1.166625"
                                 z3="0.660993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.281389"
                                 y3="2.775651"
                                 z3="0.108833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.994606"
                                 y3="1.801227"
                                 z3="-1.442014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.185447"
                                 y3="1.349966"
                                 z3="0.588877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.630154"
                                 y3="0.864403"
                                 z3="-1.101357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.021501"
                                 y3="-1.474486"
                                 z3="0.098458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.554502"
                                 y3="-0.481052"
                                 z3="-1.340183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.626676"
                                 y3="-1.867339"
                                 z3="0.057118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.626627"
                                 y3="-1.888573"
                                 z3="-1.43182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.05352"
                                 y3="-3.396522"
                                 z3="-0.275367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.164066"
                                 y3="-3.203703"
                                 z3="1.268458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.585013"
                                 y3="-4.070856"
                                 z3="-0.109915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N3/c1-2-9(7-10-3-4-10)8-11-5-6-11/h2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,5,6,7,8,9,3,1,2/E:(3,4,5,6)(7,8)(10,11)/rA:28NNNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.240111 0.000000 2.448996 2.449873 0.000000 1.506564 5.213673 3.813665 0.000000 1.511714 5.407785 3.480900 1.520198 0.000000 5.659173 1.508098 3.810490 6.523392 6.716860 0.000000 4.745537 1.513036 3.460127 5.350465 5.716448 1.519307 0.000000 1.486195 2.866275 1.476815 2.515188 2.550418 4.221151 3.324605 0.000000 3.758671 1.490346 1.472300 4.950154 4.721928 2.517153 2.551909 2.436248 0.000000 2.880616 3.784798 1.485063 4.271274 3.402721 4.982143 4.757877 2.480298 2.466019 0.000000 4.245686 4.357573 2.527666 5.703354 4.838028 5.384943 5.573198 3.849030 3.034618 1.540480 0.000000 2.245996 5.084506 4.122060 1.099968 2.244023 6.235732 4.908980 2.667077 4.998361 4.766621 6.256443 0.000000 2.208802 5.970383 4.604901 1.094273 2.279604 7.322382 6.166341 3.400434 5.808464 5.053285 6.383733 1.849963 0.000000 2.213842 6.262972 4.125349 2.276562 1.094619 7.620331 6.711452 3.446133 5.471803 3.745094 4.999914 3.166921 2.625878 0.000000 2.248136 5.403839 3.594341 2.246123 1.099780 6.561305 5.545706 2.716535 4.611144 3.410112 4.894858 2.519837 3.171816 1.853098 0.000000 6.152256 2.247281 4.113454 7.070640 7.059566 1.100014 2.242217 4.685855 2.666282 5.033501 5.307663 6.789769 7.953279 7.938260 6.764581 0.000000 6.404816 2.209579 4.611609 7.255770 7.573865 1.094192 2.278751 5.034288 3.403346 5.835275 6.105905 6.976298 7.962651 8.460567 7.509662 1.850695 0.000000 4.958735 2.213396 4.106315 5.345463 5.989314 2.275787 1.094510 3.694573 3.447570 5.502667 6.391373 4.807659 6.037103 7.005352 5.929312 3.165699 2.625115 0.000000 4.695815 2.249626 3.557810 5.184315 5.401700 2.244651 1.099878 3.273384 2.715669 4.654212 5.614448 4.645119 6.112957 6.431828 5.034600 2.516367 3.170449 1.853881 0.000000 2.105152 2.466953 2.087895 2.806859 3.348332 3.810652 2.791485 1.103171 2.659289 3.396900 4.591895 2.750825 3.519842 4.260555 3.613350 4.500597 4.470525 2.889342 3.013434 0.000000 2.169036 3.201177 2.165961 2.732116 2.608470 4.286827 3.230456 1.137539 2.700615 2.877722 4.329006 2.546883 3.781772 3.629074 2.317785 4.589291 5.226284 3.687074 2.807677 1.813953 0.000000 4.540341 2.100111 2.097187 5.856169 5.512046 2.811565 3.350367 3.376401 1.103125 2.674570 2.625610 6.012081 6.659135 6.132103 5.439104 2.763456 3.520803 4.258088 3.619955 3.617825 3.733796 0.000000 4.157111 2.170780 2.162796 5.183154 4.815681 2.712864 2.612490 2.795958 1.137482 2.769386 3.464042 5.087536 6.159168 5.622132 4.442831 2.512841 3.761900 3.637874 2.326555 3.178258 2.576821 1.809610 0.000000 2.385767 4.530266 2.081867 3.741519 2.750722 5.852975 5.462465 2.608025 3.381091 1.102368 2.161141 4.446149 4.386376 2.850563 3.012101 6.017206 6.668366 6.069020 5.368376 3.565243 3.130101 3.669501 3.740874 0.000000 3.331712 4.176035 2.167690 4.497670 3.447666 5.179665 4.879226 2.832588 2.774681 1.124226 2.189884 4.844663 5.406154 3.850051 3.099620 5.053656 6.147870 5.708341 4.526101 3.842654 2.772741 3.086390 2.597467 1.793735 0.000000 5.007614 4.201176 2.920397 6.437358 5.618439 4.954215 5.381499 4.323700 2.866625 2.219911 1.105118 6.852536 7.201666 5.900887 5.524379 4.690825 5.666921 6.304839 5.409557 4.981075 4.655373 2.184252 3.144007 3.103610 2.536570 0.000000 4.356274 4.365209 2.721791 5.859583 5.190976 5.472363 5.739188 4.059666 3.299922 2.178610 1.104177 6.484947 6.400741 5.311049 5.452939 5.555644 6.034546 6.448291 5.978868 4.617347 4.774547 2.794487 4.018849 2.541647 3.105843 1.792123 0.000000 4.786371 5.438343 3.463135 6.177876 5.112706 6.446766 6.598952 4.631654 4.072571 2.178347 1.105423 6.817530 6.814479 5.065913 5.146402 6.300762 7.190341 7.425548 6.550594 5.480262 5.034062 3.684898 4.356349 2.443041 2.551769 1.779576 1.792480 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17N3</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="-2.074165"
                                 y3="-0.605018"
                                 z3="-0.535406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.164631"
                                 y3="-0.501511"
                                 z3="-0.514477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.014172"
                                 y3="0.648802"
                                 z3="-0.281706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.863062"
                                 y3="-1.853954"
                                 z3="-0.239537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.139456"
                                 y3="-0.576491"
                                 z3="0.536797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.55614"
                                 y3="-0.722816"
                                 z3="0.023191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.45608"
                                 y3="-1.72654"
                                 z3="0.324355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.663286"
                                 y3="-0.646289"
                                 z3="-0.070116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.418188"
                                 y3="0.598877"
                                 z3="0.158651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.727304"
                                 y3="1.80913"
                                 z3="0.27441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1609"
                                 y3="3.168279"
                                 z3="-0.178336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.361644"
                                 y3="-2.668454"
                                 z3="0.303693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.541739"
                                 y3="-2.178641"
                                 z3="-1.03415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.021828"
                                 y3="0.028428"
                                 z3="0.3051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.813711"
                                 y3="-0.547422"
                                 z3="1.586827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.896184"
                                 y3="-0.093049"
                                 z3="0.858533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.318722"
                                 y3="-0.944032"
                                 z3="-0.729662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.418197"
                                 y3="-2.679518"
                                 z3="-0.212628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0693"
                                 y3="-1.751187"
                                 z3="1.353688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.128554"
                                 y3="-1.396329"
                                 z3="-0.677149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.60609"
                                 y3="-0.967806"
                                 z3="1.01954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.903427"
                                 y3="1.546534"
                                 z3="-0.130092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.493154"
                                 y3="0.501988"
                                 z3="1.289517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.761858"
                                 y3="1.718937"
                                 z3="-0.095426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.768826"
                                 y3="1.774254"
                                 z3="1.397327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.820745"
                                 y3="3.400213"
                                 z3="0.27318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.051439"
                                 y3="3.181239"
                                 z3="-1.276997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.854896"
                                 y3="3.977762"
                                 z3="0.113324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N3/c1-2-9(7-10-3-4-10)8-11-5-6-11/h2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,5,6,7,8,9,3,1,2/E:(3,4,5,6)(7,8)(10,11)/rA:28NNNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2;s2s6;s1s3;s2s3;s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3531352 0.6916860 0.4836998</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= 5050 NPrTT= 25035 LenC2= 4823 LenP2D= 16439.</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= 144 RedAO= T EigKep= 4.15D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28.</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">-478.326947990009</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.385127026944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058179036934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.492269491414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107142464471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.492625649873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356158459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497162423267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004536773394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497218589756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056166489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497226136665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007546910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497145669026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080467639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497145829596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497145835530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497145865320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497145866692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497145866783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497145866791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.497145866787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-478.497145867</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.761297978087e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.397001990811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.999736804616e+02</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=56109046.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82786 IEndB=       82786 NGot=   939524096 MDV=   884939291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939291 LenY=   884918114</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=  10440 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523668 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=56034418.</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= 10440 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 4.99D-15 1.15D-09 XBig12= 1.06D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 1.52D+01 5.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 4.08D-02 1.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 6.74D-06 2.25D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 2.43D-10 1.37D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 8.03D-15 7.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 374 with 87 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 107.32 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">125.129 0.287 114.164 -1.413 2.142 82.658</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">177.676 0.943 174.411 -2.820 1.792 149.598</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">PT1046.599S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T14:03:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-14.00170 -13.99937 -13.98126 -9.94419 -9.93944 -9.92601 -9.92534 -9.92411 -9.92325 -9.91041 -9.87774 -0.88863 -0.87955 -0.82617 -0.67813 -0.67101 -0.61542 -0.56059 -0.55549 -0.54617 -0.54162 -0.50239 -0.45757 -0.44053 -0.43682 -0.42646 -0.40355 -0.39328 -0.38189 -0.36848 -0.35839 -0.33399 -0.33229 -0.32349 -0.31316 -0.30258 -0.29405 -0.29067 -0.27165 -0.26771 -0.18884 -0.18460 -0.15610</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">0.05439 0.06015 0.06574 0.07246 0.08183 0.08627 0.09249 0.09928 0.10379 0.12416 0.12693 0.13700 0.14482 0.15562 0.15762 0.16318 0.17501 0.18091 0.18275 0.18795 0.19997 0.20657 0.21108 0.22122 0.23030 0.23469 0.23780 0.25180 0.26324 0.26945 0.27411 0.29137 0.29577 0.30088 0.30516 0.32576 0.33714 0.34215 0.35214 0.36290 0.37110 0.38180 0.38408 0.40019 0.40105 0.40648 0.42495 0.43516 0.45216 0.47177 0.47980 0.51921 0.55114 0.58707 0.60623 0.64684 0.66644 0.68605 0.75120 0.80336 0.84245 0.85775 0.86769 0.89246 0.89531 0.90182 0.92254 0.94052 0.96928 1.00232 1.01541 1.05396 1.05749 1.07144 1.09108 1.09901 1.10631 1.14823 1.18002 1.18650 1.20448 1.22076 1.22780 1.23799 1.25347 1.31894 1.35205 1.47574 1.49025 1.58606 22.45752 22.48109 22.51770 22.57928 22.58933 22.59910 22.60079 22.65482 31.51581 31.52940 31.56455</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N 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="28">-0.121081 -0.113500 -0.047380 -0.407268 -0.426421 -0.407456 -0.424870 -0.338425 -0.351552 -0.317432 -0.713827 0.211184 0.240004 0.241910 0.213904 0.211064 0.240871 0.243058 0.214200 0.267065 0.130811 0.246435 0.138330 0.250534 0.157592 0.208922 0.239910 0.213416</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.121081 -0.113500 -0.047380 0.043920 0.029393 0.044479 0.032388 0.059452 0.033214 0.090694 -0.051579</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.42502515e-01 -3.00564344e-01 1.36574429e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.25128901e+02 2.86517319e-01 1.14164240e+02 -1.41303602e+00 2.14247167e+00 8.26576050e+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">-9.3663 -7.2283 -0.0007 -0.0004 0.0002 10.5719 54.1592 58.2287 70.1966</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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