<?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-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147247</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="-1.0039"
                        y3="-0.6860"
                        z3="-0.6248"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.9182"
                        y3="-0.2237"
                        z3="0.1009"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.1147"
                        y3="-0.8693"
                        z3="0.3619"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.2857"
                        y3="-0.4802"
                        z3="0.2269"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.5488"
                        y3="0.8696"
                        z3="-0.4456"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2886"
                        y3="-1.3385"
                        z3="-0.5468"/>
                  <atom elementType="C" id="a7" x3="3.1547" y3="0.4648" z3="0.8088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.8119"
                        y3="0.0518"
                        z3="-0.5101"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9325"
                        y3="-0.3837"
                        z3="1.1418"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.5941"
                        y3="1.6733"
                        z3="0.3125"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.0185"
                        y3="0.9219"
                        z3="-0.8257"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.9184"
                        y3="-0.3131"
                        z3="1.2471"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.2288"
                        y3="-1.0334"
                        z3="0.3125"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.8943"
                        y3="0.7115"
                        z3="-1.4738"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6250"
                        y3="1.4566"
                        z3="-0.4993"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.6339"
                        y3="-1.5028"
                        z3="-1.5728"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1620"
                        y3="-2.3178"
                        z3="-0.0728"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.8823"
                        y3="0.3771"
                        z3="1.6245"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.8593"
                        y3="1.5200"
                        z3="0.7521"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0972"
                        y3="0.1326"
                        z3="-1.3368"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.1270"
                        y3="-0.9967"
                        z3="-0.4548"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.2243"
                        y3="-1.4376"
                        z3="1.2285"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5306"
                        y3="-0.0654"
                        z3="2.1116"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2661"
                        y3="1.8751"
                        z3="1.3373"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.7677"
                        y3="2.6331"
                        z3="-0.1840"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.5469"
                        y3="1.1361"
                        z3="0.3557"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.7284"
                        y3="-0.0784"
                        z3="-1.3900"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.7298"
                        y3="1.9736"
                        z3="-0.9212"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.7755"
                        y3="0.8431"
                        z3="-0.0388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.4757"
                        y3="0.6081"
                        z3="-1.7693"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
               </bondArray>
               <formula concise="C 8 H 19 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/C8H19N3/c1-3-5-7-9-11-10-8-6-4-2/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,5,8,4,7,6,9,1,2,3/CRV:10.2,11.2/rA:30NN2N2CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s1s4;;s7;s2s7;s5;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;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-31721.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=000147247.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000147247</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 6 27 3 9 5 6 12 13 10 14 15 16 17 8 9 18 19 11 20 21 22 23 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3408 1.443 1.0152 1.2457 1.4621 1.5308 1.5263 1.0971 1.0967 1.521 1.0962 1.0958 1.0949 1.0953 1.5304 1.5247 1.0966 1.0972 1.5207 1.0958 1.0962 1.097 1.097 1.0948 1.0945 1.0947 1.0948 1.0947 1.0945</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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">3 3 6 3 1 5 5 5 6 6 12 4 4 4 10 10 14 1 1 1 4 4 16 8 8 8 9 9 18 7 7 7 11 11 20 2 2 2 7 7 22 5 5 5 24 24 25 8 8 8 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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="53">6 27 27 9 2 6 12 13 12 13 13 10 14 15 14 15 15 4 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">119.2629 117.1629 123.5717 111.6741 108.9561 112.6709 109.3751 109.3451 109.7748 108.5234 106.9863 111.4127 109.82 110.4237 109.0946 108.7078 107.2777 110.7773 107.3352 108.9517 110.6933 111.0341 107.9262 112.4757 109.5455 109.3061 108.9606 109.3093 107.0969 111.4191 110.4994 109.7605 108.5869 109.2481 107.2212 109.8588 110.2381 110.0879 109.797 108.9836 107.8394 110.982 110.261 111.0114 108.0907 108.3184 108.0716 111.0093 110.9955 110.2628 108.3124 108.0822 108.0721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">6 27 3 3 3 27 27 27 9 3 3 3 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 3 6 6 6 6 6 6 3 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">2 2 4 16 17 4 16 17 1 7 22 23 10 14 15 10 14 15 10 14 15 1 16 17 1 16 17 1 16 17 24 25 26 24 25 26 24 25 26 11 20 21 11 20 21 11 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-179.9995 -0.5536 87.448 -151.5976 -34.9756 -91.9603 28.9941 145.6161 -179.9152 -177.7922 61.0794 -57.7686 177.3084 56.3211 -61.7839 -60.3097 178.7031 60.598 56.5415 -64.4458 177.4492 61.914 -57.0317 -176.8838 -60.2428 -179.1885 60.9594 -176.85 64.2043 -55.6478 60.2818 -179.9775 -60.2418 -178.3078 -58.5671 61.1685 -61.6248 58.1159 177.8516 179.4142 58.6037 -59.4414 -59.2534 179.9361 61.891 57.8063 -63.0042 178.9508 -61.405 59.9882 177.9025 176.9292 -61.6776 56.2367 60.201 -178.4058 -60.4915 -60.4767 60.0472 179.7745 61.4475 -178.0286 -58.3013 178.0803 -61.3959 58.3314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 5460 NPrTT= 26853 LenC2= 4914 LenP2D= 16124.</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= 148 RedAO= T EigKep= 3.31D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 39 out of a maximum of 158</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="84">0.00074 0.00221 0.00249 0.00273 0.00340 0.00382 0.00440 0.00471 0.00525 0.03156 0.03427 0.03570 0.03591 0.03616 0.04270 0.04680 0.04842 0.04856 0.04869 0.05302 0.05488 0.05544 0.05551 0.05605 0.05705 0.06052 0.08086 0.08370 0.08468 0.08632 0.08993 0.10042 0.11465 0.12024 0.12222 0.12271 0.12355 0.12924 0.14098 0.15466 0.15838 0.15931 0.15997 0.16021 0.16062 0.16117 0.19495 0.21027 0.21919 0.21954 0.22356 0.22866 0.23406 0.23702 0.29299 0.29627 0.29971 0.30252 0.30676 0.31972 0.32321 0.33872 0.33985 0.34014 0.34044 0.34066 0.34109 0.34127 0.34156 0.34186 0.34213 0.34259 0.34263 0.34271 0.34282 0.34290 0.34316 0.34810 0.37182 0.38545 0.40751 0.44353 0.48804 0.67620</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.68986528D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00209294 0.00000251 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000169 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.58605 2.76972 1.94733 2.46928 2.81386 2.92023 2.92900 2.09414 2.09684 2.91793 2.09741 2.09534 2.09247 2.08715 2.92067 2.92156 2.09736 2.09504 2.91670 2.09015 2.09692 2.09667 2.09752 2.09033 2.08886 2.09091 2.09140 2.09198 2.08959 2.06447 2.05907 2.13419 1.94620 1.97347 1.98755 1.91562 1.90879 1.89459 1.88842 1.86477 1.96479 1.90741 1.90938 1.91204 1.90691 1.86039 1.99694 1.88205 1.86773 1.91722 1.91687 1.87889 1.98430 1.90694 1.91390 1.88840 1.90265 1.86370 1.96401 1.90039 1.90170 1.92608 1.91299 1.85533 1.92915 1.87464 1.93630 1.89804 1.93162 1.89242 1.93528 1.94591 1.93744 1.88187 1.87837 1.88230 1.93677 1.94006 1.94550 1.87730 1.88020 1.88112 -2.98053 -0.07379 1.50176 -2.64286 -0.62584 -1.39429 0.74427 2.76129 -3.11152 -2.14271 2.07228 0.00684 3.13824 1.00950 -1.02133 -1.01707 3.13736 1.10653 1.02338 -1.10537 -3.13620 1.10856 -1.01078 -3.07413 -1.03088 3.13296 1.06961 -3.04845 1.11539 -0.94796 1.05175 -3.13437 -1.03529 -3.10532 -1.00824 1.09083 -1.07326 1.02381 3.12289 3.12338 0.98225 -1.03438 -1.04850 3.09354 1.07692 0.98861 -1.15253 3.11403 -1.08497 0.96892 3.04595 3.07657 -1.15273 0.92430 1.05601 3.10990 -1.09626 -1.05929 1.02911 3.12820 1.06733 -3.12745 -1.02836 3.10489 -1.08989 1.00920</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">-0.00001 0.00004 0.00000 0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">0.00000 0.00012 0.00002 0.00008 -0.00001 -0.00005 -0.00002 -0.00003 0.00001 0.00007 -0.00001 -0.00004 -0.00002 0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00013 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00013 0.00019 0.00011 -0.00018 -0.00005 0.00002 0.00004 0.00001 -0.00016 0.00006 0.00004 -0.00017 0.00007 0.00007 -0.00001 -0.00002 0.00008 -0.00011 -0.00020 0.00033 0.00006 -0.00004 -0.00004 -0.00020 0.00003 0.00003 0.00003 0.00007 0.00005 0.00002 -0.00001 0.00000 -0.00012 -0.00004 0.00015 -0.00002 -0.00002 -0.00004 -0.00006 0.00015 0.00000 -0.00003 0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00116 0.00077 -0.00195 -0.00210 -0.00207 -0.00398 -0.00412 -0.00409 0.00005 0.00106 0.00116 0.00120 -0.00027 -0.00019 -0.00036 -0.00043 -0.00036 -0.00053 -0.00036 -0.00029 -0.00046 0.00006 0.00035 0.00038 0.00012 0.00040 0.00044 0.00012 0.00041 0.00044 -0.00017 -0.00019 -0.00018 -0.00021 -0.00023 -0.00021 -0.00013 -0.00015 -0.00014 -0.00059 -0.00045 -0.00063 -0.00067 -0.00052 -0.00070 -0.00057 -0.00042 -0.00060 -0.00068 -0.00076 -0.00072 -0.00061 -0.00069 -0.00065 -0.00073 -0.00080 -0.00076 -0.00056 -0.00053 -0.00053 -0.00063 -0.00060 -0.00061 -0.00054 -0.00052 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">-0.00013 -0.00003 -0.00005 0.00008 0.00010 0.00001 -0.00008 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00007 -0.00001 -0.00003 -0.00007 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00017 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00004 0.00004 0.00005 0.00000 -0.00006 0.00004 -0.00004 0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00014 -0.00010 0.00007 -0.00012 0.00009 -0.00008 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00014 0.00030 -0.00041 -0.00039 -0.00041 -0.00088 -0.00086 -0.00088 -0.00016 0.00016 0.00029 0.00041 -0.00066 -0.00061 -0.00060 -0.00066 -0.00061 -0.00061 -0.00069 -0.00065 -0.00064 0.00003 0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00004 0.00004 -0.00001 -0.00036 -0.00034 -0.00033 -0.00041 -0.00040 -0.00038 -0.00039 -0.00037 -0.00035 0.00020 0.00016 0.00023 0.00026 0.00022 0.00028 0.00025 0.00021 0.00028 0.00045 0.00033 0.00020 0.00040 0.00029 0.00016 0.00037 0.00026 0.00013 -0.00001 -0.00002 -0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">-0.00014 0.00009 -0.00002 0.00016 0.00009 -0.00004 -0.00010 -0.00004 -0.00001 0.00004 -0.00004 -0.00007 -0.00004 0.00002 -0.00002 -0.00002 -0.00003 -0.00005 0.00006 -0.00001 -0.00005 0.00004 -0.00006 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00016 0.00022 0.00013 -0.00001 -0.00010 0.00003 0.00002 0.00000 -0.00016 0.00009 0.00002 -0.00019 0.00004 0.00008 -0.00002 0.00003 0.00008 -0.00017 -0.00019 0.00029 0.00011 0.00000 -0.00004 -0.00026 0.00007 0.00000 0.00008 0.00008 0.00005 0.00005 -0.00001 -0.00004 -0.00011 -0.00001 0.00012 0.00012 -0.00013 0.00003 -0.00019 0.00023 -0.00009 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 -0.00130 0.00107 -0.00237 -0.00249 -0.00248 -0.00486 -0.00497 -0.00497 -0.00011 0.00121 0.00145 0.00161 -0.00092 -0.00080 -0.00096 -0.00109 -0.00097 -0.00113 -0.00106 -0.00093 -0.00110 0.00008 0.00037 0.00035 0.00015 0.00044 0.00042 0.00016 0.00045 0.00043 -0.00054 -0.00053 -0.00051 -0.00062 -0.00062 -0.00060 -0.00052 -0.00052 -0.00050 -0.00039 -0.00028 -0.00040 -0.00041 -0.00031 -0.00042 -0.00031 -0.00021 -0.00032 -0.00023 -0.00043 -0.00051 -0.00021 -0.00040 -0.00049 -0.00035 -0.00055 -0.00063 -0.00056 -0.00055 -0.00058 -0.00062 -0.00060 -0.00064 -0.00055 -0.00053 -0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.58591 2.76981 1.94731 2.46944 2.81395 2.92019 2.92889 2.09410 2.09683 2.91797 2.09738 2.09527 2.09243 2.08717 2.92065 2.92154 2.09733 2.09499 2.91676 2.09014 2.09687 2.09671 2.09746 2.09032 2.08885 2.09089 2.09137 2.09197 2.08956 2.06464 2.05929 2.13431 1.94619 1.97337 1.98758 1.91564 1.90879 1.89442 1.88851 1.86478 1.96459 1.90745 1.90945 1.91202 1.90694 1.86047 1.99677 1.88186 1.86803 1.91732 1.91688 1.87885 1.98404 1.90701 1.91390 1.88847 1.90273 1.86375 1.96406 1.90038 1.90167 1.92597 1.91298 1.85544 1.92927 1.87451 1.93633 1.89785 1.93185 1.89234 1.93524 1.94596 1.93744 1.88187 1.87837 1.88230 1.93678 1.94006 1.94546 1.87731 1.88023 1.88112 -2.98183 -0.07273 1.49939 -2.64535 -0.62832 -1.39915 0.73929 2.75632 -3.11162 -2.14150 2.07373 0.00846 3.13732 1.00869 -1.02230 -1.01817 3.13639 1.10540 1.02232 -1.10631 -3.13729 1.10864 -1.01041 -3.07378 -1.03073 3.13340 1.07003 -3.04829 1.11584 -0.94752 1.05121 -3.13490 -1.03580 -3.10594 -1.00887 1.09024 -1.07378 1.02329 3.12240 3.12299 0.98196 -1.03478 -1.04892 3.09324 1.07650 0.98829 -1.15274 3.11371 -1.08520 0.96849 3.04544 3.07636 -1.15314 0.92381 1.05566 3.10935 -1.09689 -1.05986 1.02856 3.12762 1.06671 -3.12805 -1.02899 3.10434 -1.09042 1.00864</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">0.000054 0.000011 0.007683 0.002093</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.369156e-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 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 6 27 3 9 5 6 12 13 10 14 15 16 17 8 9 18 19 11 20 21 22 23 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3685 1.4657 1.0305 1.3067 1.489 1.5453 1.55 1.1082 1.1096 1.5441 1.1099 1.1088 1.1073 1.1045 1.5456 1.546 1.1099 1.1086 1.5435 1.1061 1.1096 1.1095 1.11 1.1062 1.1054 1.1065 1.1067 1.107 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">3 3 6 3 1 5 5 5 6 6 12 4 4 4 10 10 14 1 1 1 4 4 16 8 8 8 9 9 18 7 7 7 11 11 20 2 2 2 7 7 22 5 5 5 24 24 25 8 8 8 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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="53">6 27 27 9 2 6 12 13 12 13 13 10 14 15 14 15 15 4 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">118.2855 117.9759 122.2798 111.5091 113.0717 113.8782 109.7567 109.3655 108.5518 108.1986 106.8432 112.5739 109.2863 109.3992 109.5519 109.2581 106.5926 114.4162 107.8337 107.0132 109.8484 109.8287 107.6523 113.6918 109.2597 109.6585 108.1972 109.0138 106.7819 112.5295 108.8844 108.9596 110.3563 109.6062 106.3024 110.5321 107.4089 110.9419 108.7494 110.6736 108.4278 110.8832 111.4927 111.0073 107.8233 107.6226 107.8476 110.9686 111.1573 111.4691 107.5616 107.7276 107.7803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 27 3 3 3 27 27 27 9 3 3 3 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">3 3 6 6 6 6 6 6 3 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">2 2 4 16 17 4 16 17 1 7 22 23 10 14 15 10 14 15 10 14 15 1 16 17 1 16 17 1 16 17 24 25 26 24 25 26 24 25 26 11 20 21 11 20 21 11 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-170.7717 -4.228 86.0447 -151.4249 -35.858 -79.887 42.6435 158.2103 -178.2767 -122.7683 118.7328 0.3922 179.8082 57.8398 -58.5181 -58.274 179.7577 63.3998 58.6353 -63.333 -179.6909 63.516 -57.9133 -176.1345 -59.0652 179.5055 61.2843 -174.6635 63.9072 -54.3139 60.2606 -179.5861 -59.3177 -177.9215 -57.7681 62.5002 -61.4933 58.6601 178.9284 178.9567 56.2786 -59.2657 -60.0749 177.2471 61.7028 56.643 -66.0351 178.4206 -62.1639 55.5151 174.5201 176.2743 -66.0467 52.9583 60.5051 178.184 -62.811 -60.6931 58.9637 179.2328 61.1537 -179.1895 -58.9204 177.8971 -62.4461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.0039"
                                 y3="-0.6860"
                                 z3="-0.6248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.9182"
                                 y3="-0.2237"
                                 z3="0.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.1147"
                                 y3="-0.8693"
                                 z3="0.3619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.2857"
                                 y3="-0.4802"
                                 z3="0.2269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.5488"
                                 y3="0.8696"
                                 z3="-0.4456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.2886"
                                 y3="-1.3385"
                                 z3="-0.5468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.1547" y3="0.4648" z3="0.8088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.8119"
                                 y3="0.0518"
                                 z3="-0.5101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9325"
                                 y3="-0.3837"
                                 z3="1.1418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.5941"
                                 y3="1.6733"
                                 z3="0.3125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.0185"
                                 y3="0.9219"
                                 z3="-0.8257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.9184"
                                 y3="-0.3131"
                                 z3="1.2471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.2288"
                                 y3="-1.0334"
                                 z3="0.3125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.8943"
                                 y3="0.7115"
                                 z3="-1.4738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.6250"
                                 y3="1.4566"
                                 z3="-0.4993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.6339"
                                 y3="-1.5028"
                                 z3="-1.5728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.1620"
                                 y3="-2.3178"
                                 z3="-0.0728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.8823"
                                 y3="0.3771"
                                 z3="1.6245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.8593"
                                 y3="1.5200"
                                 z3="0.7521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.0972"
                                 y3="0.1326"
                                 z3="-1.3368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.1270"
                                 y3="-0.9967"
                                 z3="-0.4548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.2243"
                                 y3="-1.4376"
                                 z3="1.2285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5306"
                                 y3="-0.0654"
                                 z3="2.1116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2661"
                                 y3="1.8751"
                                 z3="1.3373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.7677"
                                 y3="2.6331"
                                 z3="-0.1840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.5469"
                                 y3="1.1361"
                                 z3="0.3557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.7284"
                                 y3="-0.0784"
                                 z3="-1.3900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.7298"
                                 y3="1.9736"
                                 z3="-0.9212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.7755"
                                 y3="0.8431"
                                 z3="-0.0388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.4757"
                                 y3="0.6081"
                                 z3="-1.7693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19N3/c1-3-5-7-9-11-10-8-6-4-2/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,5,8,4,7,6,9,1,2,3/CRV:10.2,11.2/rA:30NN2N2CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s1s4;;s7;s2s7;s5;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4171082 0.3125735 0.3018292</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">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|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.15916 0.83116 0.83858 0.64844 0.98867 1.12891 0.99336 0.14585 0.35382 0.20598 1.15978 0.83029 0.88814 0.83495 0.89012 0.96176 1.05698 -0.02500 0.24028 0.29196 1.15998 0.83008 0.91396 0.83709 0.89614 0.94798 1.00880 -0.02369 0.21050 0.17787 1.17428 0.81423 0.73008 0.58404 0.90234 0.87422 0.89870 0.12295 0.07330 0.15820 1.17426 0.81430 0.72686 0.58475 0.90379 0.87762 0.89549 0.14866 0.08883 0.15096 1.17427 0.81423 0.73586 0.60537 0.80521 0.90976 0.94628 0.07266 0.15244 0.19966 1.17427 0.81421 0.72892 0.59066 0.88576 0.90254 0.88720 0.10442 0.16330 0.11843 1.17425 0.81430 0.72721 0.58182 0.89039 0.89643 0.89053 0.10500 0.14606 0.13756 1.17428 0.81415 0.73914 0.62048 0.86433 0.93361 0.86628 0.11115 0.20232 0.13552 1.17422 0.81435 0.72682 0.67175 0.89979 0.91213 0.91115 0.17752 0.19855 0.20325 1.17422 0.81434 0.72676 0.66955 0.89543 0.90658 0.91982 0.16874 0.19705 0.22283 0.51593 0.26695 0.51775 0.29007 0.51964 0.28716 0.51851 0.26589 0.51883 0.27518 0.51688 0.24349 0.51847 0.29405 0.51690 0.28513 0.51678 0.25185 0.51973 0.29064 0.51721 0.27222 0.51851 0.25940 0.51502 0.27067 0.51591 0.26639 0.51542 0.27530 0.49394 0.20719 0.51549 0.27321 0.51609 0.27899 0.51634 0.26798</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4914 -0.1537 -0.5405</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5937</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.9350 -70.3036 -68.1527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3669 4.0489 0.8113</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5288 -1.8398 0.3111 0.3669 4.0489 0.8113</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.6696 -12.7073 -1.3301 -2.9337 -17.8881 2.1295 -0.8479 -2.7868 -0.8222 -0.8073</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4552.6605 -457.0023 -293.6431 4.8251 59.2215 9.7791 -2.9025 20.9870 5.5147 -830.9519 -790.4625 -133.5186 0.4999 10.5169 0.6128</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="-1.159537"
                                 y3="-1.434234"
                                 z3="-0.510312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.043088"
                                 y3="-1.205679"
                                 z3="-0.231241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.095663"
                                 y3="-1.476849"
                                 z3="0.349395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.100439"
                                 y3="-0.155305"
                                 z3="0.502554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.299759"
                                 y3="0.852968"
                                 z3="-0.651423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.510587"
                                 y3="-1.515978"
                                 z3="0.051985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.955706"
                                 y3="0.034163"
                                 z3="0.782125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.597615"
                                 y3="0.437479"
                                 z3="-0.564729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.180213"
                                 y3="-1.302086"
                                 z3="0.725248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.892605"
                                 y3="2.195047"
                                 z3="-0.170157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.342639"
                                 y3="1.786812"
                                 z3="-0.484223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.431839"
                                 y3="0.28182"
                                 z3="1.270628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.075468"
                                 y3="-0.34676"
                                 z3="0.996395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.966586"
                                 y3="0.405872"
                                 z3="-1.417799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.326701"
                                 y3="1.040431"
                                 z3="-1.148882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.168004"
                                 y3="-1.976688"
                                 z3="-0.710664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.461171"
                                 y3="-2.206337"
                                 z3="0.912698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7491"
                                 y3="-0.058072"
                                 z3="1.552738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.269806"
                                 y3="0.835602"
                                 z3="1.123203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.80885"
                                 y3="0.479084"
                                 z3="-1.338994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.302717"
                                 y3="-0.358888"
                                 z3="-0.880863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.861583"
                                 y3="-2.094253"
                                 z3="0.35213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.824937"
                                 y3="-1.592304"
                                 z3="1.735971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.225811"
                                 y3="2.678454"
                                 z3="0.568277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.03446"
                                 y3="2.899529"
                                 z3="-1.010064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.875446"
                                 y3="2.043318"
                                 z3="0.314874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.984667"
                                 y3="-1.1373"
                                 z3="-1.481469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.651101"
                                 y3="2.605107"
                                 z3="-0.206728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.145395"
                                 y3="1.755176"
                                 z3="0.277416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.806191"
                                 y3="2.051571"
                                 z3="-1.452589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" 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 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19N3/c1-3-5-7-9-11-10-8-6-4-2/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,5,8,4,7,6,9,1,2,3/CRV:10.2,11.2/rA:30NN2N2CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s1s4;;s7;s2s7;s5;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.231967 0.000000 1.368481 1.306685 0.000000 2.535480 4.337115 3.286125 0.000000 3.135563 4.824407 4.086063 1.545318 0.000000 1.465673 3.578423 2.433483 1.549958 2.594125 0.000000 4.556513 2.494439 3.432385 6.065555 6.469648 5.728560 0.000000 5.112413 3.055616 4.259176 6.808408 6.910421 6.442551 1.545550 0.000000 3.563426 1.489033 2.313314 5.408326 6.047278 4.743695 1.546023 2.588273 0.000000 4.555990 5.994142 5.307497 2.569868 1.544105 3.966236 7.244006 7.703773 7.064758 0.000000 6.375717 4.461618 5.571797 7.755319 7.701056 7.626444 2.568852 1.543450 3.959823 8.251336 0.000000 2.781248 4.067356 3.065829 1.108171 2.184898 2.173332 5.415312 6.304528 4.906854 2.805376 7.158076 0.000000 3.457660 5.333333 4.187428 1.109601 2.180912 2.169754 7.044744 7.869456 6.334012 2.802689 8.809591 1.780964 0.000000 3.476931 5.394614 4.653134 2.180112 1.109903 2.823776 7.272961 7.612218 6.730001 2.182483 8.474773 3.098142 2.531135 0.000000 2.809628 4.152416 3.682263 2.180756 1.108805 2.830393 5.713597 5.983503 5.414058 2.177865 6.743809 2.537829 3.095916 1.778821 0.000000 2.090056 4.307853 3.288289 2.189497 2.833342 1.107287 6.616023 7.184922 5.578562 4.268556 8.403866 3.093270 2.528676 2.610434 3.162725 0.000000 2.077343 3.819653 2.538719 2.187147 3.536814 1.104474 5.863399 6.773585 4.732363 4.753289 8.011770 2.513941 2.463936 3.810660 3.848336 1.785401 0.000000 5.499519 3.438325 4.271201 6.930261 7.441419 6.600108 1.109876 2.179950 2.166498 8.151108 2.811600 6.196701 7.849631 8.280769 6.739496 7.526646 6.602436 0.000000 4.425033 2.739741 3.397300 5.496056 5.845481 5.434114 1.108646 2.184191 2.176259 6.441753 2.790208 4.736441 6.455738 6.747884 5.131491 6.390760 5.628485 1.780860 0.000000 4.482812 2.680197 3.887483 6.222013 6.158543 5.849061 2.172249 1.106059 2.798007 7.015711 2.189359 5.857803 7.316412 6.776290 5.169636 6.492180 6.328881 3.087834 2.545601 0.000000 5.579417 3.429904 4.702033 7.534057 7.701874 6.973534 2.175881 1.109644 2.823869 8.613419 2.182417 7.098849 8.585931 8.321930 6.780790 7.645777 7.237411 2.513841 3.094481 1.773053 0.000000 4.165194 2.106374 3.021010 6.271193 6.903287 5.411534 2.173456 2.791423 1.109510 8.018101 4.237414 5.874494 7.182721 7.483794 6.244804 6.123665 5.353365 2.524912 3.086876 3.079731 2.570725 0.000000 3.738698 2.151904 2.371630 5.276895 6.159669 4.651710 2.198603 3.543392 1.109959 7.118121 4.763036 4.674295 6.075618 6.890626 5.699980 5.573440 4.407442 2.467761 2.543250 3.835902 3.809006 1.800446 0.000000 4.727266 5.826596 5.206945 2.837292 2.196710 4.286183 6.726749 7.270819 6.715239 1.106156 7.693128 2.620599 3.171296 3.107712 2.537746 4.827979 4.956256 7.556924 5.822873 6.700153 8.246465 7.738334 6.716617 0.000000 5.224599 6.575773 6.042759 3.534462 2.203819 4.790286 7.764321 8.031723 7.699808 1.105378 8.467021 3.823918 3.816537 2.527683 2.528232 4.961641 5.678214 8.712012 6.968098 7.266198 8.952234 8.622578 7.877170 1.787162 0.000000 5.155801 6.773720 5.936253 2.831929 2.198512 4.281386 8.098270 8.668632 7.819365 1.106460 9.256212 3.160310 2.610922 2.551355 3.105554 4.486373 4.923991 8.962753 7.291543 8.014394 9.562377 8.773968 7.754509 1.785751 1.787684 0.000000 1.030483 2.383178 2.063415 3.062214 3.163826 2.196203 4.692837 4.931293 3.861764 4.613044 6.158337 3.417930 4.039531 3.358166 2.579570 2.462858 3.009143 5.725355 4.611751 4.125987 5.378018 4.367091 4.295675 4.876901 5.081284 5.336791 0.000000 6.288933 4.617838 5.568651 7.328455 7.182074 7.417323 2.840979 2.197643 4.277645 7.554931 1.106724 6.677005 8.358283 8.020753 6.250599 8.230856 7.858943 3.193407 2.609184 2.551741 3.108751 4.797880 4.972647 6.920833 7.733038 8.560939 6.092694 0.000000 7.109502 5.084714 6.157910 8.467255 8.543848 8.328585 2.830433 2.200262 4.282488 9.059760 1.107028 7.782783 9.484691 9.366033 7.640511 9.166008 8.599826 2.619914 3.135280 3.114584 2.553622 4.476548 4.935427 8.426988 9.340068 10.025053 7.002696 1.785972 0.000000 6.973423 5.124676 6.302782 8.438465 8.233160 8.278067 3.533861 2.203234 4.783905 8.793990 1.105762 7.933284 9.520156 8.925870 7.210603 8.964658 8.748652 3.820998 3.813992 2.544600 2.527977 4.922029 5.686177 8.306018 8.892242 9.841651 6.610882 1.786842 1.787688 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4736268 0.3701389 0.3145991</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= 144 144 144 144 144 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 5460 NPrTT= 26853 LenC2= 4954 LenP2D= 16232.</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= 148 RedAO= T EigKep= 3.71D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 141 141 142 142 142 MxSgAt= 30 MxSgA2= 30.</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">-479.466903680522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.539927446880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073023766358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.705974166529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166046719648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.076984277708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.628989888821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.682989893161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.606005615454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.773767446173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090777553012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774115972611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348526438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774288722333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172749722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774294005628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005283295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774474295228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180289600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774474370285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774474362336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774474425538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774474440210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774474440854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774474440890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.774474440883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-479.774474441</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.781808207485e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.344957314583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.724279590958e+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=62532145.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86394 IEndB=       86394 NGot=  2818572288 MDV=  2757694044</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2757694044 LenY=  2757671699</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=  11026 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">-5.86752656e-01 -6.04562509e-02 -2.12662157e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020742725 -0.015361863 -0.007604949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065798100 0.035312057 -0.004079293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045659319 -0.027202321 0.007043535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005807103 -0.001127588 -0.002970362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001235524 -0.001958204 0.003176084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074693 0.002531228 0.001449155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002731163 -0.004002482 -0.003870838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824649 0.003664476 0.000735229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011502885 0.006295634 0.006528425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002451991 0.004935990 -0.000878117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004532292 -0.000615319 -0.003213299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003380740 -0.000421794 0.005936899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008038378 -0.003266190 0.001558613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001371079 -0.001826804 -0.008496217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007413333 0.002096957 -0.001271007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005001051 -0.002111729 -0.006321996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091692 -0.005347841 0.002551008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005411983 -0.000352295 0.005745694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002161710 0.006732105 -0.000369399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007357078 -0.001288532 -0.002191367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000903886 -0.008525022 0.000538230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002163117 -0.008246198 0.001770300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003923724 -0.000167485 0.008169054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162505 0.001429642 0.006920115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002953389 0.007278454 -0.001445481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006715860 -0.002922056 0.001267916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003103838 0.006640027 -0.008910522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001068488 0.007249417 -0.000423774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005965914 0.000781095 0.005025301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005038341 -0.000203358 -0.006368938</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065798100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010979145</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789011113145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789122781318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111668173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789120751817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002029501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789123383158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002631341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789123914085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000530926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789329129614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205215530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789329306651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789329287773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789329309426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789329312281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789329312504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789329312535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789329312548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-479.789329313</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.773109605113e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.329016187340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.649890762692e+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=62532145.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86394 IEndB=       86394 NGot=  2818572288 MDV=  2757694044</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2757694044 LenY=  2757671699</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-14.058988 -14.030484 -14.000359 -9.933384 -9.906063 -9.894952 -9.893858 -9.883624 -9.883204 -9.877357 -9.872709 -0.961454 -0.822507 -0.723982 -0.705168 -0.669498 -0.638006 -0.594028 -0.564967 -0.542795 -0.518239 -0.507223 -0.452403 -0.427912 -0.405187 -0.401978 -0.391477 -0.380587 -0.373363 -0.361857 -0.349930 -0.341768 -0.327358 -0.320485 -0.309589 -0.306351 -0.297959 -0.286191 -0.284820 -0.281441 -0.270241 -0.267663 -0.186483 -0.176983 -0.048973 0.065647 0.087030 0.098975 0.102867 0.115232 0.117047 0.124876 0.127341 0.136908 0.142928 0.146437 0.153929 0.163210 0.167746 0.169241 0.171752 0.175816 0.182684 0.186606 0.188345 0.203946 0.208291 0.210803 0.219814 0.223610 0.230031 0.233998 0.254069 0.262824 0.273029 0.279192 0.285830 0.292365 0.296989 0.304363 0.309462 0.320628 0.324396 0.345927 0.350814 0.358054 0.374233 0.386867 0.391755 0.410176 0.417525 0.436610 0.456089 0.468518 0.477199 0.482860 0.487522 0.510438 0.533594 0.571511 0.610301 0.625687 0.655138 0.693073 0.737297 0.750025 0.775744 0.847051 0.864387 0.884361 0.897339 0.930711 0.946546 0.962579 0.983601 0.999244 1.001568 1.047652 1.056934 1.070986 1.076973 1.088870 1.098873 1.110148 1.117834 1.123076 1.135570 1.174972 1.194123 1.205959 1.230194 1.289800 1.298897 1.365231 1.385054 1.420815 1.476389 22.480503 22.501442 22.582422 22.601490 22.639440 22.655458 22.661589 22.676066 31.311553 31.456307 31.553824</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">22.048421 22.046431 22.047749 15.958753 15.957337 15.959172 15.957983 15.957804 15.958265 15.958954 15.957835 2.096126 1.960734 1.424548 1.410489 1.504857 1.498347 1.597943 1.464937 1.508098 1.326402 1.302022 1.255714 1.287393 1.084461 1.057786 1.079768 1.041682 1.077894 1.211820 1.197756 1.195812 1.234159 1.187123 1.282444 1.469950 1.279613 1.215213 1.081974 1.317366 1.056194 1.400727 1.848121 1.889301 2.150544 1.375206 1.032354 1.125230 1.075912 1.107249 1.362524 1.164263 1.141162 1.135596 0.963466 1.177193 1.276678 1.198079 1.340693 1.036562 1.243226 1.193439 1.190324 1.283026 1.011585 1.261055 1.142023 1.178384 1.162771 1.385644 1.284671 1.433771 2.160551 1.309035 1.259898 1.361033 1.440427 1.517131 1.413511 1.369961 1.819213 1.698048 1.399517 1.427305 1.608377 1.487071 1.723874 2.429411 1.556253 2.139183 1.826370 2.529674 2.744292 2.401422 2.340512 2.311498 2.464386 1.762210 2.477021 1.921831 1.900422 1.830621 1.965097 2.179794 2.129070 2.299772 2.294872 2.711834 3.053109 2.873262 2.704936 3.031352 3.079022 3.044759 3.085701 2.910306 3.018747 2.540913 2.542904 2.759288 2.668364 2.597572 2.760206 2.676870 2.719181 2.634277 2.584936 2.781061 2.647055 2.606046 2.716479 2.858024 3.104979 3.218198 2.697044 2.974242 3.747446 57.415498 57.416057 57.405648 57.406616 57.389349 57.386626 57.373545 57.371193 80.113336 80.071084 80.038487</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.773109605113D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3728.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T06:07:18.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.293945 -0.129251 0.041299 -0.332331 -0.365524 -0.415754 -0.369701 -0.363568 -0.461263 -0.689526 -0.695322 0.217120 0.192174 0.193204 0.215597 0.205986 0.239633 0.187478 0.197970 0.231372 0.189632 0.210569 0.222091 0.214309 0.217697 0.209275 0.298871 0.211303 0.204922 0.215682</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="39">-9.89495 -9.89386 -9.88362 -9.88320 -9.87736 -9.87271 -0.96145 -0.82251 -0.72398 -0.70517 -0.66950 -0.63801 -0.59403 -0.56497 -0.54279 -0.51824 -0.50722 -0.45240 -0.42791 -0.40519 -0.40198 -0.39148 -0.38059 -0.37336 -0.36186 -0.34993 -0.34177 -0.32736 -0.32048 -0.30959 -0.30635 -0.29796 -0.28619 -0.28482 -0.28144 -0.27024 -0.26766 -0.18648 -0.17698</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">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|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.15924 0.83116 0.83936 0.67370 0.92255 1.19646 0.95494 0.08565 0.45858 0.17423 1.15995 0.83023 0.89563 0.85232 0.85870 0.89209 1.09095 -0.03111 0.29069 0.30947 1.16014 0.82999 0.92178 0.83723 0.86937 0.83824 1.08510 -0.04441 0.26555 0.23489 1.17432 0.81426 0.72794 0.60266 0.91229 0.85857 0.88147 0.16438 0.05366 0.13836 1.17431 0.81432 0.72513 0.60144 0.91001 0.86330 0.87805 0.17793 0.06247 0.14263 1.17433 0.81425 0.73443 0.62152 0.78817 0.91492 0.92925 0.08947 0.12644 0.19170 1.17433 0.81426 0.72853 0.60238 0.89829 0.87052 0.88100 0.14960 0.09999 0.13176 1.17430 0.81433 0.72562 0.59894 0.90311 0.87163 0.87928 0.15070 0.08757 0.13402 1.17435 0.81415 0.73875 0.64172 0.85146 0.90141 0.87863 0.09289 0.14408 0.18849 1.17426 0.81438 0.72524 0.68608 0.90943 0.87846 0.91188 0.21167 0.15323 0.21910 1.17427 0.81437 0.72480 0.68428 0.90426 0.87959 0.91444 0.20759 0.15921 0.22844 0.51137 0.27718 0.51191 0.29845 0.51381 0.29541 0.51371 0.28485 0.51321 0.28350 0.51197 0.25224 0.51273 0.30070 0.51231 0.29303 0.51241 0.26227 0.51404 0.30100 0.51201 0.28882 0.51214 0.27415 0.51048 0.27617 0.51111 0.27206 0.51060 0.28138 0.48877 0.21791 0.51086 0.28026 0.51098 0.28492 0.51131 0.27427</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.295868 -0.148919 0.002127 -0.327912 -0.349576 -0.384480 -0.350648 -0.339488 -0.425939 -0.683722 -0.691255 0.211448 0.189642 0.190783 0.201438 0.203288 0.235790 0.186571 0.194653 0.225320 0.184957 0.199174 0.213706 0.213351 0.216827 0.208017 0.293321 0.208873 0.204099 0.214422</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">-6.72311403e-01 1.47157414e-01 -5.40432766e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7088 0.3740 -0.1374</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7547</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.1287 -72.1658 -69.6959</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9591 3.0513 0.0589</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2014 -3.8357 -1.3658 0.9591 3.0513 0.0589</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.8866 14.8209 0.9394 -3.7182 -11.5503 5.1628 -3.5061 4.3721 1.6257 -2.7021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3760.7619 -910.3418 -251.3323 -6.7854 -12.9254 -7.2212 51.9713 -15.0125 56.5551 -786.9168 -669.0279 -189.1938 12.2414 -2.8208 5.0816</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">-479.7893293</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.539E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.828E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8671388,-2.8517215,-1.0154172,0.7130728,2.2685435,0.0438258</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H19N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6723114 0.1471574 -0.0540433</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.15953705"
                        y3="-1.43423411"
                        z3="-0.51031185">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000059418 0.000041332 -0.000001311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022369 0.000006285 -0.000061775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000055276 -0.000016987 0.000035236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009858 -0.000009428 -0.000002241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017882 -0.000014669 -0.000026747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000061270 0.000004539 0.000014894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007131 -0.000005550 0.000020519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004544 -0.000031066 -0.000011352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003069 0.000051602 0.000042948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006275 0.000003996 0.000007863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001001 0.000018406 0.000000369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001430 -0.000013405 -0.000011731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003277 0.000008630 -0.000001301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005641 0.000006223 0.000008266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014891 0.000010628 0.000006803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005482 0.000005031 -0.000000073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003442 -0.000004971 -0.000010836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008024 -0.000003148 -0.000002839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010454 -0.000007082 -0.000005343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000736 0.000009276 0.000009357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006800 0.000011727 0.000007526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007259 -0.000005492 -0.000008244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008448 -0.000022079 -0.000020830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003064 -0.000004712 -0.000000816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003170 -0.000001779 0.000007077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004534 -0.000001979 -0.000004489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005682 -0.000018587 -0.000006308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004887 -0.000007417 0.000000460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006307 -0.000001587 0.000003349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000471 -0.000007737 0.000011569</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.04308835"
                        y3="-1.20567926"
                        z3="-0.23124128"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.09566299"
                        y3="-1.47684885"
                        z3="0.3493949"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.10043929"
                        y3="-0.15530523"
                        z3="0.50255408"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.29975866"
                        y3="0.85296845"
                        z3="-0.65142334"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.51058698"
                        y3="-1.51597842"
                        z3="0.0519851"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.95570595"
                        y3="0.03416318"
                        z3="0.78212512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.59761515"
                        y3="0.43747943"
                        z3="-0.56472858"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1802132"
                        y3="-1.30208592"
                        z3="0.72524805"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.89260471"
                        y3="2.19504716"
                        z3="-0.17015691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.34263948"
                        y3="1.78681152"
                        z3="-0.48422334"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.43183859"
                        y3="0.28182035"
                        z3="1.2706284"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.07546756"
                        y3="-0.34676044"
                        z3="0.99639467"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.96658601"
                        y3="0.40587242"
                        z3="-1.41779933"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.32670112"
                        y3="1.04043084"
                        z3="-1.14888192"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.16800377"
                        y3="-1.97668802"
                        z3="-0.71066405"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.46117144"
                        y3="-2.20633659"
                        z3="0.91269821"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7490995"
                        y3="-0.05807159"
                        z3="1.55273803"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.26980589"
                        y3="0.83560173"
                        z3="1.12320297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.80885036"
                        y3="0.47908424"
                        z3="-1.33899352"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.30271666"
                        y3="-0.35888825"
                        z3="-0.88086345"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8615834"
                        y3="-2.09425339"
                        z3="0.35212961"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.82493745"
                        y3="-1.59230435"
                        z3="1.73597097"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.22581084"
                        y3="2.6784536"
                        z3="0.56827742"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.03445966"
                        y3="2.89952921"
                        z3="-1.0100639"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.87544618"
                        y3="2.04331838"
                        z3="0.31487357"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.98466697"
                        y3="-1.13730003"
                        z3="-1.48146859"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.65110083"
                        y3="2.60510732"
                        z3="-0.20672842"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.1453948"
                        y3="1.75517578"
                        z3="0.27741637"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.8061908"
                        y3="2.05157083"
                        z3="-1.45258899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" 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 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1057</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H19N3/c1-3-5-7-9-11-10-8-6-4-2/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,5,8,4,7,6,9,1,2,3/CRV:10.2,11.2/rA:30NN2N2CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s1s4;;s7;s2s7;s5;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147247</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H19N3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.15954"
                        y3="-1.43423"
                        z3="-0.51031"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.04309"
                        y3="-1.20568"
                        z3="-0.23124"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.09566"
                        y3="-1.47685"
                        z3="0.3494"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.10044"
                        y3="-0.15531"
                        z3="0.50255"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.29976"
                        y3="0.85297"
                        z3="-0.65142"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.51059"
                        y3="-1.51598"
                        z3="0.05199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.95571"
                        y3="0.03416"
                        z3="0.78213"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.59762"
                        y3="0.43748"
                        z3="-0.56473"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.18021"
                        y3="-1.30209"
                        z3="0.72525"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.89261"
                        y3="2.19505"
                        z3="-0.17016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.34264"
                        y3="1.78681"
                        z3="-0.48422"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.43184"
                        y3="0.28182"
                        z3="1.27063"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.07547"
                        y3="-0.34676"
                        z3="0.9964"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.96659"
                        y3="0.40587"
                        z3="-1.4178"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.3267"
                        y3="1.04043"
                        z3="-1.14888"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.1680"
                        y3="-1.97669"
                        z3="-0.71066"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.46117"
                        y3="-2.20634"
                        z3="0.9127"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7491"
                        y3="-0.05807"
                        z3="1.55274"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.26981"
                        y3="0.8356"
                        z3="1.1232"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.80885"
                        y3="0.47908"
                        z3="-1.33899"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.30272"
                        y3="-0.35889"
                        z3="-0.88086"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.86158"
                        y3="-2.09425"
                        z3="0.35213"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.82494"
                        y3="-1.5923"
                        z3="1.73597"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.22581"
                        y3="2.67845"
                        z3="0.56828"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.03446"
                        y3="2.89953"
                        z3="-1.01006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.87545"
                        y3="2.04332"
                        z3="0.31487"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.98467"
                        y3="-1.1373"
                        z3="-1.48147"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.6511"
                        y3="2.60511"
                        z3="-0.20673"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.14539"
                        y3="1.75518"
                        z3="0.27742"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.80619"
                        y3="2.05157"
                        z3="-1.45259"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" 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 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
               </bondArray>
               <formula concise="C 8 H 19 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/C8H19N3/c1-3-5-7-9-11-10-8-6-4-2/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,5,8,4,7,6,9,1,2,3/CRV:10.2,11.2/rA:30NN2N2CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s1s4;;s7;s2s7;s5;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;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-24796.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=000147247-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">000147247</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000215 0.000063 0.121021 0.031620</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.689733e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">606.9268332357</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.159537"
                                 y3="-1.434234"
                                 z3="-0.510312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.043088"
                                 y3="-1.205679"
                                 z3="-0.231241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.095663"
                                 y3="-1.476849"
                                 z3="0.349395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.100439"
                                 y3="-0.155305"
                                 z3="0.502554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.299759"
                                 y3="0.852968"
                                 z3="-0.651423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.510587"
                                 y3="-1.515978"
                                 z3="0.051985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.955706"
                                 y3="0.034163"
                                 z3="0.782125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.597615"
                                 y3="0.437479"
                                 z3="-0.564729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.180213"
                                 y3="-1.302086"
                                 z3="0.725248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.892605"
                                 y3="2.195047"
                                 z3="-0.170157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.342639"
                                 y3="1.786812"
                                 z3="-0.484223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.431839"
                                 y3="0.28182"
                                 z3="1.270628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.075468"
                                 y3="-0.34676"
                                 z3="0.996395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.966586"
                                 y3="0.405872"
                                 z3="-1.417799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.326701"
                                 y3="1.040431"
                                 z3="-1.148882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.168004"
                                 y3="-1.976688"
                                 z3="-0.710664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.461171"
                                 y3="-2.206337"
                                 z3="0.912698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7491"
                                 y3="-0.058072"
                                 z3="1.552738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.269806"
                                 y3="0.835602"
                                 z3="1.123203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.80885"
                                 y3="0.479084"
                                 z3="-1.338994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.302717"
                                 y3="-0.358888"
                                 z3="-0.880863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.861583"
                                 y3="-2.094253"
                                 z3="0.35213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.824937"
                                 y3="-1.592304"
                                 z3="1.735971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.225811"
                                 y3="2.678454"
                                 z3="0.568277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.03446"
                                 y3="2.899529"
                                 z3="-1.010064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.875446"
                                 y3="2.043318"
                                 z3="0.314874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.984667"
                                 y3="-1.1373"
                                 z3="-1.481469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.651101"
                                 y3="2.605107"
                                 z3="-0.206728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.145395"
                                 y3="1.755176"
                                 z3="0.277416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.806191"
                                 y3="2.051571"
                                 z3="-1.452589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" 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 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19N3/c1-3-5-7-9-11-10-8-6-4-2/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,5,8,4,7,6,9,1,2,3/CRV:10.2,11.2/rA:30NN2N2CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s1s4;;s7;s2s7;s5;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.231967 0.000000 1.368481 1.306685 0.000000 2.535480 4.337114 3.286125 0.000000 3.135563 4.824407 4.086064 1.545317 0.000000 1.465673 3.578423 2.433483 1.549958 2.594124 0.000000 4.556513 2.494439 3.432385 6.065554 6.469648 5.728560 0.000000 5.112413 3.055616 4.259176 6.808408 6.910421 6.442551 1.545551 0.000000 3.563426 1.489033 2.313313 5.408326 6.047278 4.743694 1.546023 2.588273 0.000000 4.555990 5.994142 5.307497 2.569868 1.544105 3.966236 7.244006 7.703774 7.064758 0.000000 6.375716 4.461618 5.571797 7.755318 7.701056 7.626444 2.568852 1.543451 3.959823 8.251335 0.000000 2.781248 4.067356 3.065829 1.108171 2.184897 2.173331 5.415313 6.304529 4.906855 2.805376 7.158076 0.000000 3.457661 5.333334 4.187429 1.109602 2.180912 2.169754 7.044744 7.869456 6.334012 2.802689 8.809590 1.780964 0.000000 3.476931 5.394613 4.653134 2.180111 1.109903 2.823775 7.272961 7.612218 6.730001 2.182483 8.474773 3.098141 2.531135 0.000000 2.809628 4.152415 3.682263 2.180756 1.108806 2.830393 5.713597 5.983503 5.414058 2.177865 6.743808 2.537828 3.095916 1.778821 0.000000 2.090057 4.307853 3.288289 2.189497 2.833341 1.107287 6.616023 7.184922 5.578562 4.268556 8.403866 3.093269 2.528677 2.610434 3.162726 0.000000 2.077342 3.819652 2.538718 2.187147 3.536814 1.104475 5.863399 6.773584 4.732362 4.753289 8.011770 2.513941 2.463937 3.810660 3.848337 1.785401 0.000000 5.499519 3.438326 4.271202 6.930262 7.441420 6.600108 1.109876 2.179951 2.166499 8.151108 2.811600 6.196702 7.849632 8.280770 6.739497 7.526646 6.602436 0.000000 4.425033 2.739742 3.397301 5.496056 5.845481 5.434114 1.108647 2.184192 2.176259 6.441753 2.790207 4.736441 6.455739 6.747884 5.131491 6.390761 5.628485 1.780861 0.000000 4.482811 2.680197 3.887483 6.222013 6.158543 5.849060 2.172249 1.106059 2.798008 7.015712 2.189359 5.857803 7.316413 6.776290 5.169636 6.492180 6.328880 3.087834 2.545602 0.000000 5.579417 3.429905 4.702033 7.534057 7.701875 6.973534 2.175881 1.109644 2.823869 8.613419 2.182417 7.098850 8.585932 8.321931 6.780790 7.645778 7.237410 2.513841 3.094481 1.773054 0.000000 4.165194 2.106374 3.021010 6.271192 6.903287 5.411534 2.173456 2.791423 1.109509 8.018100 4.237414 5.874494 7.182721 7.483794 6.244804 6.123665 5.353364 2.524912 3.086876 3.079731 2.570726 0.000000 3.738697 2.151904 2.371630 5.276894 6.159668 4.651710 2.198603 3.543392 1.109959 7.118120 4.763036 4.674294 6.075618 6.890625 5.699980 5.573440 4.407441 2.467761 2.543250 3.835902 3.809006 1.800445 0.000000 4.727266 5.826596 5.206945 2.837292 2.196710 4.286183 6.726749 7.270819 6.715239 1.106156 7.693128 2.620600 3.171297 3.107712 2.537746 4.827979 4.956257 7.556925 5.822873 6.700153 8.246465 7.738334 6.716617 0.000000 5.224599 6.575773 6.042759 3.534462 2.203820 4.790286 7.764321 8.031723 7.699808 1.105378 8.467020 3.823918 3.816537 2.527683 2.528232 4.961641 5.678214 8.712013 6.968098 7.266199 8.952234 8.622577 7.877170 1.787162 0.000000 5.155801 6.773719 5.936252 2.831928 2.198511 4.281385 8.098270 8.668632 7.819364 1.106460 9.256211 3.160309 2.610921 2.551355 3.105554 4.486372 4.923991 8.962753 7.291543 8.014394 9.562377 8.773967 7.754508 1.785751 1.787684 0.000000 1.030483 2.383178 2.063416 3.062214 3.163826 2.196204 4.692837 4.931293 3.861764 4.613044 6.158337 3.417930 4.039531 3.358165 2.579570 2.462859 3.009143 5.725355 4.611752 4.125987 5.378018 4.367091 4.295675 4.876901 5.081284 5.336791 0.000000 6.288933 4.617837 5.568651 7.328455 7.182075 7.417322 2.840978 2.197643 4.277645 7.554931 1.106723 6.677005 8.358283 8.020753 6.250599 8.230856 7.858942 3.193407 2.609184 2.551742 3.108750 4.797879 4.972647 6.920833 7.733038 8.560939 6.092694 0.000000 7.109502 5.084714 6.157910 8.467255 8.543849 8.328585 2.830434 2.200263 4.282489 9.059760 1.107028 7.782784 9.484692 9.366033 7.640511 9.166009 8.599826 2.619915 3.135281 3.114584 2.553622 4.476548 4.935428 8.426988 9.340069 10.025053 7.002696 1.785971 0.000000 6.973423 5.124677 6.302782 8.438465 8.233161 8.278067 3.533861 2.203235 4.783905 8.793991 1.105762 7.933285 9.520157 8.925870 7.210603 8.964659 8.748652 3.820998 3.813992 2.544600 2.527977 4.922029 5.686178 8.306018 8.892242 9.841651 6.610883 1.786842 1.787688 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H19N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.167926"
                                 y3="-1.248944"
                                 z3="-0.690488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.038457"
                                 y3="-1.068853"
                                 z3="-0.405675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.09307"
                                 y3="-1.434542"
                                 z3="0.135937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.093697"
                                 y3="-0.159746"
                                 z3="0.547944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.306487"
                                 y3="1.027864"
                                 z3="-0.417617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.511697"
                                 y3="-1.424977"
                                 z3="-0.132378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.965828"
                                 y3="-0.015382"
                                 z3="0.776554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.590823"
                                 y3="0.608889"
                                 z3="-0.491671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.187733"
                                 y3="-1.323679"
                                 z3="0.506163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.89111"
                                 y3="2.269607"
                                 z3="0.289879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.338777"
                                 y3="1.926093"
                                 z3="-0.195395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.414575"
                                 y3="0.142674"
                                 z3="1.369757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.062525"
                                 y3="-0.432153"
                                 z3="1.015259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.983829"
                                 y3="0.715331"
                                 z3="-1.239454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.339683"
                                 y3="1.296942"
                                 z3="-0.889143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.179601"
                                 y3="-1.75155"
                                 z3="-0.95295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.452137"
                                 y3="-2.250048"
                                 z3="0.599451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.769001"
                                 y3="-0.235135"
                                 z3="1.510343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.285562"
                                 y3="0.716875"
                                 z3="1.256278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.792158"
                                 y3="0.779349"
                                 z3="-1.237623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.29062"
                                 y3="-0.122542"
                                 z3="-0.946206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.863067"
                                 y3="-2.041418"
                                 z3="-0.003528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.845157"
                                 y3="-1.779791"
                                 z3="1.458324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.214111"
                                 y3="2.622628"
                                 z3="1.090272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.042812"
                                 y3="3.105037"
                                 z3="-0.417867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.867805"
                                 y3="2.037836"
                                 z3="0.755284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.005218"
                                 y3="-0.792992"
                                 z3="-1.600174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.652075"
                                 y3="2.685641"
                                 z3="0.22456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.151283"
                                 y3="1.767592"
                                 z3="0.539605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.790132"
                                 y3="2.350075"
                                 z3="-1.111489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" 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 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19N3/c1-3-5-7-9-11-10-8-6-4-2/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,5,8,4,7,6,9,1,2,3/CRV:10.2,11.2/rA:30NN2N2CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s1s4;;s7;s2s7;s5;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;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">1.4736269 0.3701389 0.3145991</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= 5460 NPrTT= 26853 LenC2= 4954 LenP2D= 16232.</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= 148 RedAO= T EigKep= 3.71D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 142 142 142 143 143 MxSgAt= 30 MxSgA2= 30.</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">-479.502247981651</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.605010534265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102762552614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.674544641092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069534106827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.116238321089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.558306320003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.721661742225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.605423421136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.785656505448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063994763223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.788699279388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003042773940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789400109329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000700829941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789419308488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019199159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789420952540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001644052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789325435323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095517217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789325547697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789325484169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789325557020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789325562666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789325562767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789325562808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.789325562805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-479.789325563</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.773109043138e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.329016009986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.649889468734e+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=62532101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86350 IEndB=       86350 NGot=   939524096 MDV=   878645896</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645896 LenY=   878623551</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=  11026 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523644 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=62454492.</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= 11026 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 4.92D-15 1.08D-09 XBig12= 2.46D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 4.92D-15 1.08D-09 XBig12= 1.83D+02 4.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 4.92D-15 1.08D-09 XBig12= 2.33D-01 4.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 4.92D-15 1.08D-09 XBig12= 5.03D-05 7.10D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 4.92D-15 1.08D-09 XBig12= 1.71D-09 5.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.92D-15 1.08D-09 XBig12= 3.83D-14 1.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 399 with 93 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 116.59 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">155.577 3.229 101.318 4.580 -3.228 92.863</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">251.439 9.309 144.066 8.084 -6.914 154.821</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">PT973S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T06:11:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.05899 -14.03050 -14.00036 -9.93338 -9.90606 -9.89495 -9.89385 -9.88362 -9.88321 -9.87736 -9.87271 -0.96146 -0.82251 -0.72398 -0.70517 -0.66950 -0.63801 -0.59403 -0.56497 -0.54280 -0.51824 -0.50723 -0.45241 -0.42791 -0.40518 -0.40198 -0.39148 -0.38059 -0.37336 -0.36186 -0.34993 -0.34177 -0.32736 -0.32048 -0.30959 -0.30635 -0.29796 -0.28619 -0.28482 -0.28144 -0.27024 -0.26767 -0.18649 -0.17699</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.04898 0.06565 0.08703 0.09897 0.10286 0.11523 0.11704 0.12487 0.12734 0.13690 0.14292 0.14643 0.15393 0.16321 0.16774 0.16924 0.17175 0.17581 0.18268 0.18660 0.18834 0.20394 0.20829 0.21080 0.21982 0.22360 0.23003 0.23399 0.25406 0.26282 0.27302 0.27919 0.28582 0.29236 0.29699 0.30435 0.30946 0.32062 0.32438 0.34593 0.35081 0.35805 0.37422 0.38686 0.39174 0.41017 0.41752 0.43661 0.45608 0.46852 0.47720 0.48285 0.48751 0.51044 0.53360 0.57151 0.61029 0.62568 0.65514 0.69306 0.73728 0.75001 0.77575 0.84705 0.86439 0.88436 0.89734 0.93071 0.94654 0.96257 0.98360 0.99925 1.00157 1.04765 1.05693 1.07099 1.07697 1.08887 1.09887 1.11014 1.11783 1.12308 1.13557 1.17497 1.19412 1.20596 1.23019 1.28979 1.29889 1.36523 1.38505 1.42081 1.47637 22.48051 22.50144 22.58242 22.60148 22.63945 22.65545 22.66160 22.67606 31.31155 31.45629 31.55382</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.295917 -0.148879 0.002144 -0.327887 -0.349569 -0.384490 -0.350721 -0.339632 -0.425956 -0.683759 -0.691179 0.211448 0.189631 0.190769 0.201430 0.203296 0.235797 0.186605 0.194676 0.225357 0.184987 0.199184 0.213711 0.213359 0.216845 0.208024 0.293347 0.208864 0.204097 0.214419</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">-0.002570 -0.148879 0.002144 0.073192 0.042630 0.054603 0.030560 0.070712 -0.013061 -0.045531 -0.063799</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">-6.72671307e-01 1.53613737e-01 -1.98343415e-02</array>
                  </module>
               </property>
               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.55576851e+02 3.22927541e+00 1.01318099e+02 4.57993557e+00 -3.22751839e+00 9.28634767e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
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                             dataType="xsd:double"
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -6.0E-5 -5.8E-4 5.0E-5 0.99998 -0.00602 5.8E-4 0.00602 0.99998</matrix>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.222952</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-479.522316</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-479.507865</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-479.506921</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-479.566373</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">50.936</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">125.127</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.066</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.905</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.750</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.396</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.859</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.784</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.756</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.681</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.555133</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000147247</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7098 0.3904 -0.0504</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7545</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.0493 -72.0528 -69.8312</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2985 3.0164 -0.3454</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2618 -3.7416 -1.5201 0.2985 3.0164 -0.3454</array>
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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