<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000012115</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="O"
                        id="a1"
                        x3="1.5848"
                        y3="-1.0918"
                        z3="-0.0003"/>
                  <atom elementType="N" id="a2" x3="0.2991" y3="0.8776" z3="0.0004"/>
                  <atom elementType="N" id="a3" x3="2.6096" y3="0.9804" z3="0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.0147"
                        y3="0.4078"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.9701"
                        y3="0.4939"
                        z3="-0.0002"/>
                  <atom elementType="C" id="a6" x3="1.4964" y3="0.1337" z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0781"
                        y3="1.3107"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2651"
                        y3="-0.9645"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.0101"
                        y3="-1.0249"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3916"
                        y3="0.8414"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.5787"
                        y3="-1.4336"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6419"
                        y3="-0.5307"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.4672"
                        y3="0.8980"
                        z3="-0.8872"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.4674"
                        y3="0.8979"
                        z3="0.8868"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.4042"
                        y3="1.8892"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4602"
                        y3="1.9845"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8978"
                        y3="2.3828"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4967"
                        y3="-1.7245"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5925"
                        y3="-1.4672"
                        z3="0.9102"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5924"
                        y3="-1.4670"
                        z3="-0.9108"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.0653"
                        y3="-1.3286"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2196"
                        y3="1.5443"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7752"
                        y3="-2.5019"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6646"
                        y3="-0.8961"
                        z3="-0.0007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</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/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/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-24106.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=000012115.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000012115</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 4 6 15 5 6 16 7 8 9 13 14 10 17 11 18 19 20 21 12 22 12 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2287 1.3953 1.4096 1.017 1.4449 1.3986 1.0152 1.395 1.395 1.5193 1.0942 1.0942 1.3948 1.0872 1.3948 1.0808 1.095 1.095 1.098 1.3947 1.0861 1.3949 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 6 5 5 6 2 2 7 3 3 3 9 9 13 1 1 2 4 4 10 4 4 11 5 5 5 19 19 20 7 7 12 8 8 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">6 15 15 6 16 16 7 8 8 9 13 14 13 14 14 2 3 3 10 17 17 11 18 18 19 20 21 20 21 21 12 22 22 12 23 23 11 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">128.4702 115.6079 115.9218 123.0669 118.1394 118.7937 119.99 120.0173 119.9927 111.1851 107.6744 107.6655 110.9273 110.9269 108.3193 125.9791 123.1308 110.8901 120.0052 120.7872 119.2076 119.993 124.3443 115.6627 113.1844 113.1806 107.5651 112.5107 104.7646 104.7644 119.9996 120.0104 119.9901 120.009 120.0745 119.9165 120.0006 119.9996 119.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 6 15 15 4 4 15 15 6 6 6 16 16 16 5 5 16 16 2 2 8 8 2 2 7 7 3 3 3 13 13 13 14 14 14 4 4 17 17 4 4 18 18 7 7 22 22 8 8 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 4 4 4 6 6 6 6 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">7 8 7 8 1 3 1 3 9 13 14 9 13 14 1 2 1 2 10 17 10 17 11 18 11 18 19 20 21 19 20 21 19 20 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-179.9612 0.0199 0.0285 -179.9905 0.0165 179.9923 -179.9731 0.0027 -0.0034 121.7019 -121.7024 179.9802 -58.3145 58.2812 -0.019 -179.9956 179.9975 0.0209 179.9858 -0.0105 0.0047 -179.9915 -179.981 0.0217 0.0 -179.9972 -64.7559 64.7722 -179.993 175.4541 -55.0178 60.217 55.0226 -175.4494 -60.2145 -0.0095 179.9898 179.9869 -0.0138 0.0 179.9966 179.9975 -0.0059 0.0095 -179.996 -179.9898 0.0047 -0.0047 -179.9993 179.9986 0.004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4316 LenP2D= 14921.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 144 RedAO= T EigKep= 8.09D-04 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 124</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="66">0.00510 0.01098 0.01352 0.01565 0.01639 0.01657 0.01710 0.01754 0.02030 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.03917 0.04901 0.05287 0.05905 0.10263 0.13318 0.14316 0.15941 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16021 0.16164 0.21899 0.21996 0.22131 0.23262 0.23487 0.24177 0.26358 0.29949 0.32112 0.34101 0.34243 0.34333 0.34339 0.34866 0.35168 0.35248 0.35267 0.35376 0.35758 0.38682 0.42065 0.43032 0.44034 0.44619 0.44857 0.45262 0.46325 0.46472 0.46491 0.48492 0.55979 0.58430 0.83824</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.29583613D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00133880 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">2.39110 2.68630 2.67730 1.93138 2.80445 2.64014 1.93119 2.69047 2.68679 2.90958 2.09743 2.09743 2.66237 2.07628 2.66744 2.06160 2.07935 2.07934 2.09067 2.67291 2.07094 2.67143 2.07153 2.06936 2.23445 1.99592 2.05281 2.24339 1.98732 2.05248 2.04163 2.15870 2.08286 2.03856 1.88155 1.88153 1.89524 1.89523 1.86455 2.14814 2.18272 1.95232 2.10423 2.09031 2.08864 2.08226 2.07921 2.12171 1.95350 1.95351 1.87822 1.87330 1.90225 1.90225 2.09968 2.08462 2.09889 2.12076 2.07183 2.09060 2.07658 2.10210 2.10451 -3.14146 0.00015 0.00004 -3.14153 0.00003 3.14157 -3.14147 0.00007 -0.00020 2.13789 -2.13825 3.14135 -1.00375 1.00329 -0.00001 -3.14155 -3.14156 0.00008 -3.14157 0.00003 0.00001 -3.14158 3.14157 -0.00005 -0.00001 3.14156 -1.05194 1.05200 -3.14156 3.10028 -1.07896 1.01066 1.07899 -3.10025 -1.01063 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14157 0.00003 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">0.00021 0.00010 -0.00023 0.00012 -0.00018 -0.00009 0.00012 -0.00002 0.00013 -0.00011 0.00008 0.00008 0.00014 0.00002 0.00015 0.00000 0.00002 0.00002 0.00007 0.00006 0.00000 0.00012 0.00000 0.00005 0.00013 -0.00004 -0.00009 0.00000 0.00010 -0.00010 -0.00005 0.00004 0.00002 -0.00003 0.00004 0.00004 -0.00004 -0.00004 0.00005 0.00041 0.00000 -0.00041 0.00000 0.00001 -0.00001 0.00001 0.00009 -0.00010 0.00000 0.00000 0.00007 0.00006 -0.00006 -0.00006 0.00001 0.00003 -0.00003 -0.00006 0.00007 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00003 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">-0.00017 -0.00002 0.00016 0.00003 0.00051 0.00007 0.00008 -0.00001 0.00005 0.00005 -0.00010 -0.00010 0.00007 0.00004 0.00011 0.00001 -0.00004 -0.00004 0.00030 0.00003 0.00004 0.00012 0.00002 0.00005 -0.00003 0.00024 -0.00021 -0.00048 0.00038 0.00010 -0.00005 0.00009 -0.00005 -0.00064 0.00005 0.00005 0.00011 0.00011 0.00041 0.00051 0.00006 -0.00056 0.00003 0.00003 -0.00006 0.00003 0.00032 -0.00035 -0.00003 -0.00003 0.00020 0.00053 -0.00035 -0.00035 0.00006 -0.00008 0.00002 0.00000 -0.00003 0.00003 -0.00008 0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00025 0.00028 0.00000 -0.00027 0.00026 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00032 0.00000 -0.00002 0.00062 0.00030 -0.00062 0.00002 -0.00030 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">0.00025 0.00008 -0.00060 0.00021 -0.00086 -0.00006 0.00015 -0.00005 0.00014 -0.00044 0.00030 0.00030 0.00022 0.00000 0.00022 0.00001 0.00009 0.00009 -0.00005 0.00009 -0.00005 0.00015 -0.00004 0.00008 0.00021 -0.00014 -0.00007 0.00063 0.00012 -0.00075 0.00016 -0.00030 0.00014 0.00047 0.00012 0.00012 -0.00054 -0.00054 0.00039 0.00076 0.00010 -0.00085 -0.00010 0.00009 0.00001 0.00004 0.00038 -0.00042 0.00020 0.00020 -0.00011 0.00049 -0.00041 -0.00041 -0.00005 0.00024 -0.00020 -0.00024 0.00037 -0.00013 0.00021 -0.00012 -0.00009 -0.00004 -0.00005 -0.00001 -0.00002 -0.00006 0.00007 -0.00009 0.00004 -0.00007 -0.00035 0.00022 -0.00003 -0.00031 0.00026 0.00006 -0.00007 0.00002 -0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00045 0.00046 0.00001 -0.00051 0.00039 -0.00006 -0.00039 0.00052 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">0.00008 0.00006 -0.00043 0.00024 -0.00035 0.00001 0.00023 -0.00006 0.00019 -0.00038 0.00020 0.00020 0.00029 0.00004 0.00033 0.00002 0.00005 0.00005 0.00025 0.00012 -0.00001 0.00027 -0.00002 0.00013 0.00018 0.00010 -0.00028 0.00015 0.00050 -0.00065 0.00011 -0.00021 0.00010 -0.00017 0.00017 0.00017 -0.00043 -0.00043 0.00080 0.00127 0.00015 -0.00142 -0.00007 0.00012 -0.00005 0.00008 0.00070 -0.00077 0.00017 0.00017 0.00009 0.00101 -0.00076 -0.00076 0.00001 0.00016 -0.00017 -0.00024 0.00035 -0.00010 0.00013 -0.00012 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00006 0.00007 -0.00009 0.00004 -0.00006 -0.00061 0.00050 -0.00003 -0.00058 0.00053 0.00006 -0.00007 0.00003 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00077 0.00078 0.00001 -0.00053 0.00102 0.00025 -0.00101 0.00053 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">2.39118 2.68636 2.67686 1.93162 2.80410 2.64015 1.93142 2.69041 2.68698 2.90920 2.09763 2.09762 2.66265 2.07633 2.66777 2.06162 2.07940 2.07939 2.09092 2.67303 2.07093 2.67171 2.07151 2.06949 2.23463 1.99602 2.05253 2.24353 1.98782 2.05183 2.04174 2.15849 2.08295 2.03839 1.88173 1.88170 1.89481 1.89479 1.86535 2.14941 2.18287 1.95090 2.10417 2.09044 2.08858 2.08234 2.07991 2.12094 1.95367 1.95368 1.87831 1.87432 1.90149 1.90149 2.09969 2.08478 2.09871 2.12052 2.07218 2.09049 2.07671 2.10198 2.10450 -3.14149 0.00011 0.00004 -3.14154 -0.00003 -3.14154 -3.14156 0.00012 -0.00026 2.13728 -2.13776 3.14132 -1.00433 1.00382 0.00005 3.14156 -3.14153 -0.00002 -3.14158 0.00002 0.00001 -3.14159 3.14158 -0.00003 0.00000 3.14157 -1.05271 1.05278 -3.14155 3.09974 -1.07795 1.01090 1.07798 -3.09972 -1.01086 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000</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">0.000412 0.000081 0.004527 0.001339</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">-1.257338e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 4 6 15 5 6 16 7 8 9 13 14 10 17 11 18 19 20 21 12 22 12 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2653 1.4215 1.4168 1.022 1.4841 1.3971 1.0219 1.4237 1.4218 1.5397 1.1099 1.1099 1.4089 1.0987 1.4115 1.091 1.1003 1.1003 1.1063 1.4144 1.0959 1.4137 1.0962 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 6 5 5 6 2 2 7 3 3 3 9 9 13 1 1 2 4 4 10 4 4 11 5 5 5 19 19 20 7 7 12 8 8 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">6 15 15 6 16 16 7 8 8 9 13 14 13 14 14 2 3 3 10 17 17 11 18 18 19 20 21 20 21 21 12 22 22 12 23 23 11 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">128.0248 114.358 117.6172 128.5365 113.8651 117.5984 116.9768 123.6843 119.339 116.801 107.8049 107.8036 108.5891 108.5886 106.8307 123.0794 125.0607 111.8599 120.5637 119.7662 119.6701 119.305 119.1301 121.5649 111.9276 111.9278 107.6142 107.3325 108.9907 108.9909 120.3028 119.4399 120.2573 121.5104 118.7073 119.7823 118.9792 120.4412 120.5796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">6 6 15 15 4 4 15 15 6 6 6 16 16 16 5 5 16 16 2 2 8 8 2 2 7 7 3 3 3 13 13 13 14 14 14 4 4 17 17 4 4 18 18 7 7 22 22 8 8 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">4 4 4 4 6 6 6 6 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">7 8 7 8 1 3 1 3 9 13 14 9 13 14 1 2 1 2 10 17 10 17 11 18 11 18 19 20 21 19 20 21 19 20 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-179.9923 0.0088 0.0025 -179.9964 0.0015 -180.0012 -179.9932 0.0042 -0.0114 122.4919 -122.5129 179.9861 -57.5106 57.4846 -0.0006 180.0022 -179.998 0.0047 -179.9985 0.0017 0.0005 -179.9993 179.9985 -0.0029 -0.0003 179.9983 -60.2718 60.2754 -179.998 177.6327 -61.8201 57.9065 61.8214 -177.6314 -57.9048 -0.0002 180.0001 179.9996 0.0 -0.0001 180.0001 -179.9987 0.0016 -0.0003 -180.0 179.9994 -0.0003 0.0004 -179.9998 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="1.5848"
                                 y3="-1.0918"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="0.2991" y3="0.8776" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="2.6096" y3="0.9804" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.0147"
                                 y3="0.4078"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.9701"
                                 y3="0.4939"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.4964" y3="0.1337" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0781"
                                 y3="1.3107"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2651"
                                 y3="-0.9645"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.0101"
                                 y3="-1.0249"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.3916"
                                 y3="0.8414"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.5787"
                                 y3="-1.4336"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6419"
                                 y3="-0.5307"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.4672"
                                 y3="0.8980"
                                 z3="-0.8872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.4674"
                                 y3="0.8979"
                                 z3="0.8868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.4042"
                                 y3="1.8892"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.4602"
                                 y3="1.9845"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.8978"
                                 y3="2.3828"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.4967"
                                 y3="-1.7245"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.5925"
                                 y3="-1.4672"
                                 z3="0.9102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.5924"
                                 y3="-1.4670"
                                 z3="-0.9108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.0653"
                                 y3="-1.3286"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2196"
                                 y3="1.5443"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.7752"
                                 y3="-2.5019"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.6646"
                                 y3="-0.8961"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0415364 0.4370732 0.3840484</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.93137 -9.89812 -9.89722 -9.89091 -9.88722 -9.88169 -9.86887 -0.97577 -0.87358 -0.84338 -0.76993 -0.69488 -0.67431 -0.65929 -0.59265 -0.56416 -0.54596 -0.52185 -0.50188 -0.48433 -0.43655 -0.42725 -0.41464 -0.39221 -0.38313 -0.38119 -0.37125 -0.35742 -0.33201 -0.33037 -0.31606 -0.31503 -0.30649 -0.29586 -0.26923 -0.22077 -0.20932 -0.19983 -0.18203</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.02711 -0.02386 0.02766 0.02890 0.08224 0.10337 0.10607 0.12188 0.12356 0.13113 0.14294 0.14892 0.16563 0.17083 0.18531 0.18765 0.19463 0.20900 0.21503 0.22300 0.23602 0.24696 0.25033 0.26536 0.27800 0.28262 0.29186 0.30239 0.30603 0.31537 0.32857 0.33576 0.34047 0.36038 0.36894 0.37728 0.37831 0.38827 0.40197 0.40280 0.41436 0.42701 0.44338 0.44426 0.44909 0.45520 0.48339 0.50531 0.54012 0.54618 0.56376 0.57766 0.61636 0.62426 0.63707 0.65510 0.65801 0.67218 0.68628 0.73661 0.80055 0.81538 0.82785 0.85193 0.88711 0.91414 0.92033 0.92226 0.95425 0.97699 1.00969 1.03381 1.05428 1.07228 1.09072 1.10602 1.11941 1.14417 1.15463 1.16199 1.20536 1.28762 1.30281 1.36271 1.42462 1.50920 1.53163 1.75959 22.29240 22.40725 22.52734 22.56153 22.57275 22.65752 22.66639 22.69621 22.80602 31.47334 31.53027 41.57709</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.72298 -14.03107 -14.01739 -10.02527 -9.94437 -9.93137 -9.89812 -9.89722 -9.89091 -9.88722 -9.88169 -9.86887 -0.97577 -0.87358 -0.84338 -0.76993 -0.69488 -0.67431 -0.65929 -0.59265 -0.56416 -0.54596 -0.52185 -0.50188 -0.48433 -0.43655 -0.42725 -0.41464 -0.39221 -0.38313 -0.38119 -0.37125 -0.35742 -0.33201 -0.33037 -0.31606 -0.31503 -0.30649 -0.29586 -0.26923 -0.22077 -0.20932 -0.19983 -0.18203 -0.02711 -0.02386 0.02766 0.02890 0.08224 0.10337 0.10607 0.12188 0.12356 0.13113 0.14294 0.14892 0.16563 0.17083 0.18531 0.18765 0.19463 0.20900 0.21503 0.22300 0.23602 0.24696 0.25033 0.26536 0.27800 0.28262 0.29186 0.30239 0.30603 0.31537 0.32857 0.33576 0.34047 0.36038 0.36894 0.37728 0.37831 0.38827 0.40197 0.40280 0.41436 0.42701 0.44338 0.44426 0.44909 0.45520 0.48339 0.50531 0.54012 0.54618 0.56376 0.57766 0.61636 0.62426 0.63707 0.65510 0.65801 0.67218 0.68628 0.73661 0.80055 0.81538 0.82785 0.85193 0.88711 0.91414 0.92033 0.92226 0.95425 0.97699 1.00969 1.03381 1.05428 1.07228 1.09072 1.10602 1.11941 1.14417 1.15463 1.16199 1.20536 1.28762 1.30281 1.36271 1.42462 1.50920 1.53163 1.75959 22.29240 22.40725 22.52734 22.56153 22.57275 22.65752 22.66639 22.69621 22.80602 31.47334 31.53027 41.57709</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.13242 0.85925 0.96748 0.84290 1.31141 1.03975 1.07361 0.42226 0.21033 0.40393 1.15906 0.83118 0.81810 0.73786 0.97043 0.97384 1.20207 0.14360 0.15793 0.50050 1.15907 0.83127 0.81701 0.69708 0.95842 0.95920 1.21946 0.11304 0.14941 0.51684 1.17434 0.81406 0.77030 0.25062 0.83914 0.95477 0.81067 -0.09802 -0.17622 0.19050 1.17428 0.81430 0.73733 0.59226 0.78663 0.91122 0.95690 0.08847 0.10887 0.18668 1.17444 0.81442 0.79188 0.09474 0.85623 0.87175 0.78952 0.09774 0.03304 0.15057 1.17428 0.81412 0.74615 0.52043 0.92194 0.92502 0.81079 0.09451 0.18192 0.26885 1.17428 0.81407 0.75141 0.52785 0.95794 0.92461 0.77474 0.07237 0.11316 0.23650 1.17421 0.81431 0.72946 0.67437 0.92956 0.84848 0.94561 0.18277 0.10189 0.25470 1.17439 0.81414 0.75703 0.49704 0.92945 0.93449 0.75931 0.05776 0.04002 0.24162 1.17439 0.81408 0.75601 0.52126 0.92702 0.94538 0.74876 -0.03438 0.13962 0.24684 1.17436 0.81417 0.75323 0.50838 0.94042 0.91699 0.77626 0.14192 -0.01653 0.25110 0.52213 0.26314 0.52211 0.26320 0.50440 0.21774 0.50459 0.21376 0.52065 0.25797 0.51125 0.17670 0.51135 0.24284 0.51136 0.24279 0.51723 0.27933 0.52078 0.25085 0.52087 0.24928 0.52087 0.24986</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2535 3.9273 0.0010</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1225</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.4555 -62.6276 -75.6280</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7293 0.0039 -0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4482 4.2761 -8.7243 6.7293 0.0039 -0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.1849 17.0546 0.0008 -11.6384 13.8655 -0.0121 4.2636 -1.1428 0.0060 0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2990.6945 -454.3464 -91.7200 44.7922 0.0473 42.5896 -0.0002 -0.0142 0.0086 -575.7842 -584.5496 -108.4948 -0.0018 0.0139 0.5044</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="O"
                                 id="a1"
                                 x3="1.490089"
                                 y3="-1.19413"
                                 z3="-0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.262943"
                                 y3="0.820622"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.592628"
                                 y3="0.895918"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.072625"
                                 y3="0.3338"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.024274"
                                 y3="0.50503"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.465107"
                                 y3="0.07094"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.113946"
                                 y3="1.304716"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.408326"
                                 y3="-1.047786"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.332014"
                                 y3="-1.003584"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.46521"
                                 y3="0.905988"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.767559"
                                 y3="-1.428514"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.804103"
                                 y3="-0.467256"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.501163"
                                 y3="0.963325"
                                 z3="-0.891437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.501288"
                                 y3="0.963517"
                                 z3="0.891029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.340125"
                                 y3="1.839747"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.439924"
                                 y3="1.906386"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.862492"
                                 y3="2.374278"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.607697"
                                 y3="-1.788849"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.918263"
                                 y3="-1.507265"
                                 z3="0.886523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.918163"
                                 y3="-1.507464"
                                 z3="-0.886304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.432116"
                                 y3="-1.120853"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.251936"
                                 y3="1.66891"
                                 z3="-0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.015261"
                                 y3="-2.496368"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.853642"
                                 y3="-0.77971"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.359049 0.000000 2.363026 2.330901 0.000000 2.983634 1.421527 3.708107 0.000000 3.051104 3.774548 1.484050 5.099775 0.000000 1.265317 1.416764 1.397101 2.551310 2.595721 0.000000 4.385578 2.425685 4.724293 1.423736 6.190092 3.785739 0.000000 2.902107 2.506809 4.448103 1.421787 5.650167 3.083532 2.456047 0.000000 2.848306 4.459267 2.575572 5.567649 1.539681 3.061659 6.846798 5.740510 0.000000 5.381959 3.729130 6.057846 2.460053 7.500209 5.000533 1.408864 2.836900 8.027650 0.000000 4.264094 3.773931 5.842481 2.445107 7.061698 4.490414 2.810294 1.411547 7.112278 2.436517 0.000000 5.343858 4.266087 6.540368 2.846518 7.888525 5.296625 2.448779 2.465109 8.153775 1.414443 1.413662 0.000000 3.809926 4.333302 2.107520 5.679613 1.109911 3.287633 6.683607 6.305663 2.166114 8.016282 7.703892 8.474585 0.000000 3.810118 4.333353 2.107501 5.679706 1.109910 3.287725 6.683707 6.305769 2.166108 8.016396 7.704011 8.474707 1.782466 0.000000 3.244507 1.022043 2.442250 2.064882 3.918473 2.096250 2.511716 3.375638 4.900991 3.918223 4.509903 4.743088 4.344762 4.344774 0.000000 3.242744 2.432721 1.021942 3.848510 2.115175 2.078252 4.593445 4.851409 3.471013 5.989274 6.183804 6.679974 2.435750 2.435572 2.100857 0.000000 4.896257 2.632740 4.694001 2.188022 6.176416 4.047009 1.098723 3.452071 7.055626 2.173609 3.909011 3.441536 6.578840 6.578929 2.266549 4.327783 0.000000 2.180458 2.750882 4.177325 2.172970 5.168852 2.784839 3.440774 1.090954 5.001738 3.927789 2.189713 3.458847 5.871095 5.871200 3.750343 4.789859 4.348119 0.000000 2.603902 4.423389 2.884197 5.393003 2.201523 3.048728 6.714236 5.419363 1.100344 7.818289 6.744794 7.842357 3.099149 2.538642 4.979111 3.824171 7.019248 4.620534 0.000000 2.603643 4.423362 2.884225 5.392929 2.201524 3.048650 6.714161 5.419264 1.100342 7.818198 6.744682 7.842250 2.538643 3.099144 4.979122 3.824297 7.019189 4.620424 1.772827 0.000000 3.942708 5.521745 3.482823 6.665409 2.150701 4.142165 7.926312 6.840832 1.106335 9.125266 8.205444 9.259316 2.450530 2.450511 5.890121 4.256453 8.088711 6.076640 1.796391 1.796391 0.000000 6.416218 4.593879 6.888075 3.448266 8.357648 5.936168 2.168788 3.932754 8.990352 1.095896 3.434736 2.182604 8.826598 8.826714 4.595238 6.696073 2.491382 5.023602 8.810595 8.810505 10.077879 0.000000 4.689776 4.663587 6.554084 3.432737 7.652675 5.163794 3.906483 2.163476 7.497390 3.431978 1.096206 2.177054 8.322319 8.322441 5.482746 7.010227 5.005204 2.509372 7.059587 7.059466 8.558634 4.344986 0.000000 6.357253 5.361017 7.632474 3.941572 8.970392 6.375750 3.442494 3.455729 9.188383 2.183878 2.184648 1.095061 9.557464 9.557592 5.816938 7.772465 4.346794 4.364219 8.846562 8.846448 10.291413 2.521466 2.515265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0273837 0.4072262 0.3605745</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4285 LenP2D= 14723.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 144 RedAO= T EigKep= 8.79D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">-533.879665913576</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.781252310497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098413603079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.081162310898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299910000401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.133207530606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052045219708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.173214587669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040007057063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182280252262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009065664593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182876136790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000595884528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182906405690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030268900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182909390559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002984869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182985761601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076371042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182985708374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182985945859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182985976230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182985992064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182985992554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182985992581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.182985992586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-534.182985993</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">5.323335495161e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.582747964841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.475084939724e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.93176721e-01 1.54513253e+00 3.99623313e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022095661 -0.043515810 0.000006959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009721364 0.012102352 0.000027040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021126039 0.003966749 0.000011141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014513417 -0.008028742 -0.000027127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000643421 -0.000908003 0.000043137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000735169 0.045926085 -0.000038477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005475491 0.013977314 0.000002458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007124318 -0.027491090 0.000022607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034194661 -0.012658921 0.000011290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005043746 0.006156047 -0.000001823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002986908 -0.001083770 -0.000006097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017249934 -0.006122061 0.000004906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009033426 0.000829518 -0.006882659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009032925 0.000812288 0.006849954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001052934 0.004527363 0.000001323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000958835 0.004746633 0.000002281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002732478 0.007025476 0.000003058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011812732 0.003475595 -0.000003502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004649409 -0.001139377 -0.002630767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004659620 -0.001155648 0.002611096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012026258 0.001853068 0.000000794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004428961 0.004718991 -0.000008100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072853 -0.006257513 0.000002947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006681633 -0.001756544 -0.000002435</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045926085</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011235909</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">-534.203074368806</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203175842214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101473407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203171539220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004302994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203177382550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005843330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203174290910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003091640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203174046629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000244281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203174514097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000467469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203174552280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203174571664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203174572321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203174572358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203174572362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-534.203174572</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.315089884942e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.551618703886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.324211424913e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-18.724313 -14.035411 -14.026548 -10.029213 -9.950149 -9.943592 -9.903402 -9.902524 -9.897656 -9.894348 -9.889425 -9.881975 -0.955732 -0.863429 -0.836770 -0.761238 -0.693479 -0.669124 -0.659497 -0.594592 -0.559347 -0.543357 -0.518596 -0.498246 -0.479088 -0.438865 -0.419978 -0.418678 -0.387813 -0.380095 -0.377082 -0.369047 -0.353078 -0.332401 -0.325422 -0.325397 -0.312311 -0.310927 -0.295881 -0.264795 -0.219321 -0.211385 -0.205272 -0.183129 -0.031115 -0.029302 0.021328 0.023537 0.077179 0.090133 0.101159 0.112510 0.115231 0.124302 0.137843 0.145326 0.156049 0.167682 0.174166 0.181578 0.185803 0.186229 0.198851 0.212155 0.229798 0.242349 0.245046 0.266553 0.275748 0.282327 0.290535 0.293334 0.297458 0.308093 0.329440 0.335293 0.337363 0.338839 0.348896 0.367066 0.372535 0.376076 0.391947 0.401193 0.408127 0.417170 0.423561 0.438142 0.440448 0.445137 0.480954 0.486136 0.511674 0.531524 0.544809 0.563344 0.606811 0.614168 0.629339 0.632381 0.652825 0.658219 0.675492 0.716626 0.785875 0.798893 0.818182 0.840885 0.867586 0.906563 0.916463 0.918784 0.940772 0.969423 1.000154 1.024270 1.038309 1.059242 1.066333 1.105339 1.106200 1.112000 1.137251 1.151133 1.197388 1.263541 1.289167 1.361209 1.410518 1.486284 1.500866 1.726987 22.287098 22.392801 22.512739 22.553716 22.565038 22.630264 22.640605 22.682154 22.778102 31.463031 31.518681 41.565967</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">29.117421 22.045099 22.046761 15.960876 15.957577 15.960625 15.955022 15.956306 15.955950 15.956268 15.954624 15.957252 2.337680 2.194842 1.920471 1.550644 1.523748 1.601565 1.673989 1.607474 1.424139 1.561305 1.595450 1.507706 1.274422 1.248608 1.003209 1.457801 1.489353 1.304806 1.242139 1.338960 1.920969 1.492961 1.106414 1.220916 1.434509 1.098425 1.380574 1.418209 1.155606 1.916013 2.399526 1.528279 1.472383 1.560019 2.172719 1.261503 1.226084 1.720787 1.094759 1.741351 1.251487 1.425562 1.165694 1.227315 1.612522 1.346509 1.327522 1.281977 0.885980 1.344242 1.913024 1.484297 1.035806 1.520350 1.010685 1.310026 1.233789 1.321343 1.427003 1.570125 1.507650 1.869879 1.275630 1.922148 1.343797 1.865238 2.132352 1.598398 1.893688 1.385137 1.579425 1.540930 2.011658 2.210089 2.003110 1.488307 2.394179 2.302305 1.515251 2.054187 3.124580 2.322378 2.121950 1.954987 2.172962 2.386373 2.134987 2.949277 2.067234 2.295537 2.224700 3.026451 2.670687 2.673032 2.927955 2.813937 2.613487 2.975830 2.904620 2.919885 3.133425 2.888435 2.876046 2.999401 2.888590 2.714720 2.528718 2.666646 2.591885 2.700040 2.745482 2.607623 2.543325 2.752656 2.748149 3.656654 3.097690 3.533217 3.293724 5.011692 57.409431 57.396041 57.407302 57.408109 57.406128 57.380208 57.391200 57.396150 57.381161 80.071596 80.072821 105.846443</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.315089884942D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT639.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T01:58:24.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.263330 -0.494574 -0.420808 0.469837 -0.356935 0.325662 -0.458013 -0.346934 -0.655339 -0.205245 -0.238972 -0.260285 0.214728 0.214689 0.277855 0.281654 0.221376 0.312044 0.245808 0.245844 0.203445 0.228373 0.229847 0.229274</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">-9.94359 -9.90340 -9.90252 -9.89766 -9.89435 -9.88942 -9.88198 -0.95573 -0.86343 -0.83677 -0.76124 -0.69348 -0.66912 -0.65950 -0.59459 -0.55935 -0.54336 -0.51860 -0.49825 -0.47909 -0.43887 -0.41998 -0.41868 -0.38781 -0.38010 -0.37708 -0.36905 -0.35308 -0.33240 -0.32542 -0.32540 -0.31231 -0.31093 -0.29588 -0.26480 -0.21932 -0.21139 -0.20527 -0.18313</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.03112 -0.02930 0.02133 0.02354 0.07718 0.09013 0.10116 0.11251 0.11523 0.12430 0.13784 0.14533 0.15605 0.16768 0.17417 0.18158 0.18580 0.18623 0.19885 0.21215 0.22980 0.24235 0.24505 0.26655 0.27575 0.28233 0.29054 0.29333 0.29746 0.30809 0.32944 0.33529 0.33736 0.33884 0.34890 0.36707 0.37253 0.37608 0.39195 0.40119 0.40813 0.41717 0.42356 0.43814 0.44045 0.44514 0.48095 0.48614 0.51167 0.53152 0.54481 0.56334 0.60681 0.61417 0.62934 0.63238 0.65283 0.65822 0.67549 0.71663 0.78587 0.79889 0.81818 0.84089 0.86759 0.90656 0.91646 0.91878 0.94077 0.96942 1.00015 1.02427 1.03831 1.05924 1.06633 1.10534 1.10620 1.11200 1.13725 1.15113 1.19739 1.26354 1.28917 1.36121 1.41052 1.48628 1.50087 1.72699 22.28710 22.39280 22.51274 22.55372 22.56504 22.63026 22.64061 22.68215 22.77810 31.46303 31.51868 41.56597</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.72431 -14.03541 -14.02655 -10.02921 -9.95015 -9.94359 -9.90340 -9.90252 -9.89766 -9.89435 -9.88942 -9.88198 -0.95573 -0.86343 -0.83677 -0.76124 -0.69348 -0.66912 -0.65950 -0.59459 -0.55935 -0.54336 -0.51860 -0.49825 -0.47909 -0.43887 -0.41998 -0.41868 -0.38781 -0.38010 -0.37708 -0.36905 -0.35308 -0.33240 -0.32542 -0.32540 -0.31231 -0.31093 -0.29588 -0.26480 -0.21932 -0.21139 -0.20527 -0.18313 -0.03112 -0.02930 0.02133 0.02354 0.07718 0.09013 0.10116 0.11251 0.11523 0.12430 0.13784 0.14533 0.15605 0.16768 0.17417 0.18158 0.18580 0.18623 0.19885 0.21215 0.22980 0.24235 0.24505 0.26655 0.27575 0.28233 0.29054 0.29333 0.29746 0.30809 0.32944 0.33529 0.33736 0.33884 0.34890 0.36707 0.37253 0.37608 0.39195 0.40119 0.40813 0.41717 0.42356 0.43814 0.44045 0.44514 0.48095 0.48614 0.51167 0.53152 0.54481 0.56334 0.60681 0.61417 0.62934 0.63238 0.65283 0.65822 0.67549 0.71663 0.78587 0.79889 0.81818 0.84089 0.86759 0.90656 0.91646 0.91878 0.94077 0.96942 1.00015 1.02427 1.03831 1.05924 1.06633 1.10534 1.10620 1.11200 1.13725 1.15113 1.19739 1.26354 1.28917 1.36121 1.41052 1.48628 1.50087 1.72699 22.28710 22.39280 22.51274 22.55372 22.56504 22.63026 22.64061 22.68215 22.77810 31.46303 31.51868 41.56597</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dictRef="g:totaloccup"
                                rows="144">1.13249 0.85923 0.96905 0.85977 1.30538 1.01073 1.07715 0.44344 0.22308 0.41285 1.15910 0.83119 0.81735 0.75071 0.95902 0.96858 1.20042 0.15470 0.16131 0.50414 1.15911 0.83128 0.81641 0.71206 0.94479 0.95547 1.21589 0.11983 0.14214 0.51599 1.17442 0.81412 0.76815 0.30008 0.81694 0.94562 0.80003 -0.09383 -0.19242 0.19776 1.17435 0.81434 0.73448 0.61195 0.75432 0.91494 0.94754 0.08314 0.13048 0.17106 1.17450 0.81446 0.79260 0.11869 0.84310 0.86191 0.78342 0.11060 0.03157 0.15766 1.17434 0.81414 0.74647 0.54123 0.91383 0.91151 0.80332 0.10114 0.16280 0.27595 1.17435 0.81411 0.75166 0.54739 0.94677 0.91095 0.76876 0.06922 0.12120 0.23968 1.17423 0.81440 0.72807 0.67528 0.91941 0.84837 0.94431 0.17213 0.10168 0.25401 1.17442 0.81417 0.75667 0.51095 0.92030 0.92718 0.75489 0.05124 0.04365 0.24535 1.17443 0.81412 0.75600 0.53083 0.91517 0.93853 0.74668 -0.04004 0.12506 0.25072 1.17439 0.81421 0.75256 0.52550 0.93295 0.90540 0.77238 0.13975 -0.01029 0.25586 0.51530 0.27185 0.51530 0.27186 0.50141 0.21828 0.50278 0.21587 0.51632 0.27412 0.50557 0.18662 0.50867 0.24784 0.50867 0.24781 0.51043 0.29002 0.51649 0.26121 0.51608 0.26111 0.51602 0.25803</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.293162 -0.506510 -0.412957 0.469134 -0.336613 0.311502 -0.444729 -0.344097 -0.631895 -0.198830 -0.211487 -0.262696 0.212854 0.212843 0.280311 0.281351 0.209551 0.307805 0.243491 0.243515 0.199543 0.222307 0.222817 0.225953</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">6.61897992e-01 1.65579469e+00 1.02725706e-04</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">1.6824 4.2086 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5324</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.8819 -63.5528 -76.3467</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8912 0.0007 -0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3785 2.7077 -10.0862 6.8912 0.0007 -0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.5435 21.5175 0.0120 -10.7475 13.4868 0.0025 6.9148 0.5205 0.0047 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3097.4222 -463.4530 -92.9671 47.4590 0.0034 49.8243 0.0061 -0.0040 0.0100 -613.8091 -631.3812 -109.3131 -0.0011 0.0031 3.9849</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">-534.2031746</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.674E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.054E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4857701,2.0130792,-7.4988493,5.1234042,0.0004847,-0.0006829</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.661898 1.6557947 0.0001027</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.49008889"
                        y3="-1.19412985"
                        z3="-0.0001696">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000172044 -0.000206695 0.000002298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000380295 -0.000043745 0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000151519 -0.000115187 0.000004216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000127623 0.000116453 0.000001312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000211637 0.000025928 -0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000342013 0.000097598 -0.000007004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000172241 0.000018204 0.000000280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000183252 0.000064005 -0.000001119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000245446 0.000154485 -0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000102904 0.000051140 -0.000000212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017396 -0.000237716 0.000000250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035997 0.000053540 -0.000000139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029898 -0.000043643 -0.000107096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000029862 -0.000042951 0.000106547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000038503 0.000117849 0.000000288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000123387 0.000102870 -0.000000246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004356 0.000021733 0.000000211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000068910 -0.000068052 0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000080229 0.000008350 0.000073389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000080303 0.000008560 -0.000072795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000063850 -0.000074327 0.000000314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000017123 -0.000018727 0.000000154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000036085 0.000013433 -0.000000184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000049118 -0.000003105 -0.000000001</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.26294306"
                        y3="0.8206223"
                        z3="-0.00001382"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.59262759"
                        y3="0.89591809"
                        z3="-0.00004032"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.07262519"
                        y3="0.33380041"
                        z3="-0.00004115"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.024274"
                        y3="0.50502966"
                        z3="-0.00012027"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.46510708"
                        y3="0.07094034"
                        z3="-0.00006294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1139455"
                        y3="1.30471605"
                        z3="-0.00014839"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40832616"
                        y3="-1.04778641"
                        z3="0.00005546"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.33201386"
                        y3="-1.00358386"
                        z3="0.00002858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4652096"
                        y3="0.90598792"
                        z3="-0.00014928"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.76755862"
                        y3="-1.42851351"
                        z3="0.00005007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.80410326"
                        y3="-0.46725626"
                        z3="-0.00004679"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.50116302"
                        y3="0.96332481"
                        z3="-0.89143687"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.50128844"
                        y3="0.96351701"
                        z3="0.89102918"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.34012451"
                        y3="1.8397471"
                        z3="-0.00003489"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.43992387"
                        y3="1.90638645"
                        z3="0.00008213"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.86249244"
                        y3="2.37427805"
                        z3="-0.0002344"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.60769675"
                        y3="-1.78884852"
                        z3="0.00010841"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.91826296"
                        y3="-1.5072652"
                        z3="0.88652262"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.91816337"
                        y3="-1.50746354"
                        z3="-0.88630395"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.43211569"
                        y3="-1.12085326"
                        z3="-0.00001817"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.25193629"
                        y3="1.6689099"
                        z3="-0.00023523"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.01526097"
                        y3="-2.4963675"
                        z3="0.00012672"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.85364158"
                        y3="-0.77971017"
                        z3="-0.00004709"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000012115</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12N2O)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="O"
                        id="a1"
                        x3="1.49009"
                        y3="-1.19413"
                        z3="-0.00017"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.26294"
                        y3="0.82062"
                        z3="-0.00001"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.59263"
                        y3="0.89592"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.07262"
                        y3="0.3338"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.02427"
                        y3="0.50503"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.46511"
                        y3="0.07094"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.11395"
                        y3="1.30472"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40833"
                        y3="-1.04779"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.33201"
                        y3="-1.00358"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.46521"
                        y3="0.90599"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.76756"
                        y3="-1.42851"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8041"
                        y3="-0.46726"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.50116"
                        y3="0.96333"
                        z3="-0.89144"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.50129"
                        y3="0.96352"
                        z3="0.89103"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.34013"
                        y3="1.83975"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.43992"
                        y3="1.90639"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.86249"
                        y3="2.37428"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.6077"
                        y3="-1.78885"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.91826"
                        y3="-1.50727"
                        z3="0.88652"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.91816"
                        y3="-1.50746"
                        z3="-0.8863"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.43212"
                        y3="-1.12085"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.25194"
                        y3="1.66891"
                        z3="-0.00024"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.01526"
                        y3="-2.49637"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.85364"
                        y3="-0.77971"
                        z3="-0.00005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</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/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/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-13053.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=000012115-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">000012115</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000386 0.000104 0.003667 0.001222</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">-1.271472e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">653.4853807377</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="O"
                                 id="a1"
                                 x3="1.490089"
                                 y3="-1.19413"
                                 z3="-0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.262943"
                                 y3="0.820622"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.592628"
                                 y3="0.895918"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.072625"
                                 y3="0.3338"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.024274"
                                 y3="0.50503"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.465107"
                                 y3="0.07094"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.113946"
                                 y3="1.304716"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.408326"
                                 y3="-1.047786"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.332014"
                                 y3="-1.003584"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.46521"
                                 y3="0.905988"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.767559"
                                 y3="-1.428514"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.804103"
                                 y3="-0.467256"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.501163"
                                 y3="0.963325"
                                 z3="-0.891437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.501288"
                                 y3="0.963517"
                                 z3="0.891029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.340125"
                                 y3="1.839747"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.439924"
                                 y3="1.906386"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.862492"
                                 y3="2.374278"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.607697"
                                 y3="-1.788849"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.918263"
                                 y3="-1.507265"
                                 z3="0.886523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.918163"
                                 y3="-1.507464"
                                 z3="-0.886304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.432116"
                                 y3="-1.120853"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.251936"
                                 y3="1.66891"
                                 z3="-0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.015261"
                                 y3="-2.496368"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.853642"
                                 y3="-0.77971"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.359049 0.000000 2.363026 2.330901 0.000000 2.983634 1.421526 3.708107 0.000000 3.051104 3.774548 1.484050 5.099774 0.000000 1.265317 1.416764 1.397101 2.551309 2.595721 0.000000 4.385579 2.425685 4.724294 1.423737 6.190092 3.785740 0.000000 2.902107 2.506808 4.448103 1.421786 5.650166 3.083531 2.456047 0.000000 2.848306 4.459267 2.575572 5.567649 1.539682 3.061659 6.846798 5.740510 0.000000 5.381959 3.729130 6.057846 2.460053 7.500209 5.000533 1.408864 2.836901 8.027650 0.000000 4.264095 3.773931 5.842481 2.445108 7.061699 4.490415 2.810295 1.411548 7.112278 2.436517 0.000000 5.343858 4.266086 6.540368 2.846518 7.888525 5.296624 2.448778 2.465109 8.153775 1.414442 1.413662 0.000000 3.809926 4.333302 2.107519 5.679613 1.109911 3.287634 6.683608 6.305663 2.166115 8.016282 7.703893 8.474584 0.000000 3.810118 4.333353 2.107500 5.679706 1.109910 3.287725 6.683707 6.305768 2.166107 8.016396 7.704011 8.474706 1.782466 0.000000 3.244507 1.022043 2.442250 2.064882 3.918472 2.096250 2.511717 3.375637 4.900991 3.918224 4.509904 4.743089 4.344761 4.344773 0.000000 3.242744 2.432721 1.021941 3.848510 2.115175 2.078252 4.593445 4.851408 3.471013 5.989274 6.183804 6.679974 2.435750 2.435572 2.100856 0.000000 4.896257 2.632740 4.694001 2.188022 6.176415 4.047009 1.098723 3.452070 7.055626 2.173610 3.909012 3.441536 6.578840 6.578928 2.266549 4.327783 0.000000 2.180458 2.750882 4.177326 2.172970 5.168853 2.784840 3.440775 1.090954 5.001738 3.927789 2.189713 3.458847 5.871096 5.871200 3.750343 4.789860 4.348119 0.000000 2.603902 4.423389 2.884197 5.393003 2.201523 3.048728 6.714236 5.419363 1.100344 7.818290 6.744794 7.842357 3.099150 2.538642 4.979111 3.824170 7.019248 4.620534 0.000000 2.603643 4.423362 2.884225 5.392929 2.201525 3.048650 6.714162 5.419264 1.100343 7.818198 6.744682 7.842249 2.538644 3.099144 4.979121 3.824296 7.019189 4.620423 1.772827 0.000000 3.942708 5.521746 3.482823 6.665409 2.150701 4.142165 7.926313 6.840832 1.106335 9.125267 8.205445 9.259316 2.450530 2.450511 5.890121 4.256453 8.088711 6.076640 1.796391 1.796392 0.000000 6.416218 4.593879 6.888075 3.448266 8.357647 5.936168 2.168787 3.932754 8.990352 1.095896 3.434736 2.182604 8.826598 8.826713 4.595238 6.696072 2.491382 5.023602 8.810595 8.810504 10.077879 0.000000 4.689776 4.663587 6.554084 3.432737 7.652676 5.163794 3.906483 2.163476 7.497390 3.431979 1.096206 2.177055 8.322319 8.322441 5.482746 7.010227 5.005204 2.509372 7.059588 7.059466 8.558634 4.344986 0.000000 6.357253 5.361017 7.632474 3.941573 8.970393 6.375750 3.442494 3.455730 9.188384 2.183878 2.184648 1.095061 9.557464 9.557592 5.816938 7.772465 4.346794 4.364219 8.846562 8.846448 10.291414 2.521466 2.515265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12N2O</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="O"
                                 id="a1"
                                 x3="-1.349785"
                                 y3="1.156391"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.099888"
                                 y3="-0.844326"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.42857"
                                 y3="-0.946015"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.230078"
                                 y3="-0.342402"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.864554"
                                 y3="-0.571375"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.31047"
                                 y3="-0.108314"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.282334"
                                 y3="-1.301456"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.550102"
                                 y3="1.042899"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.189368"
                                 y3="0.933656"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.628993"
                                 y3="-0.887443"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.904934"
                                 y3="1.439004"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.952304"
                                 y3="0.489553"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.336219"
                                 y3="-1.035044"
                                 z3="-0.891383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.336342"
                                 y3="-1.035237"
                                 z3="0.891083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.165517"
                                 y3="-1.86426"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.264427"
                                 y3="-1.954688"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.043015"
                                 y3="-2.373799"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.741128"
                                 y3="1.774843"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.781351"
                                 y3="1.441993"
                                 z3="0.886577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.781253"
                                 y3="1.442193"
                                 z3="-0.88625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.290728"
                                 y3="1.038452"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.424313"
                                 y3="-1.641401"
                                 z3="-0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.14052"
                                 y3="2.509596"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.998235"
                                 y3="0.81388"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7,10-11H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0273836 0.4072262 0.3605744</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= 4656 NPrTT= 23724 LenC2= 4285 LenP2D= 14723.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 144 RedAO= T EigKep= 8.79D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">-533.913609264075</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.765529950243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.148079313832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.098471609335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332941659091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.174901776830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076430167496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.194055396460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019153619630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.202657997157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008602600697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203138283513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000480286356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203162096628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023813115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203164931778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002835151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203169834233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004902455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203169695129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000139104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203170045306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203170077735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203170099814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203170100644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203170100676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.203170100688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-534.203170101</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">5.315090059671e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.551618699256e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.324211424504e+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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   939524096 MDV=   884939303</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939303 LenY=   884918126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523708 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=56033422.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 3.18D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 7.10D+01 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.76D-01 7.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 7.16D-05 1.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.93D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.72D-12 1.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 4.88D-16 3.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 343 with 75 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 117.40 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">179.945 5.477 116.125 0.000 0.003 56.142</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.384 12.214 246.152 -0.001 0.005 83.894</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">PT771S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T02:01:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.72431 -14.03541 -14.02655 -10.02921 -9.95015 -9.94359 -9.90340 -9.90252 -9.89765 -9.89435 -9.88942 -9.88198 -0.95573 -0.86343 -0.83677 -0.76124 -0.69348 -0.66912 -0.65950 -0.59459 -0.55935 -0.54336 -0.51860 -0.49825 -0.47909 -0.43886 -0.41998 -0.41868 -0.38781 -0.38010 -0.37708 -0.36905 -0.35308 -0.33240 -0.32542 -0.32540 -0.31231 -0.31093 -0.29588 -0.26480 -0.21932 -0.21138 -0.20527 -0.18313</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.03111 -0.02930 0.02133 0.02354 0.07718 0.09013 0.10116 0.11251 0.11523 0.12430 0.13784 0.14533 0.15605 0.16768 0.17417 0.18158 0.18580 0.18623 0.19885 0.21215 0.22980 0.24235 0.24505 0.26655 0.27575 0.28234 0.29054 0.29334 0.29746 0.30810 0.32944 0.33529 0.33736 0.33884 0.34889 0.36707 0.37254 0.37608 0.39195 0.40119 0.40815 0.41718 0.42357 0.43814 0.44045 0.44513 0.48095 0.48614 0.51168 0.53152 0.54481 0.56334 0.60681 0.61416 0.62934 0.63238 0.65281 0.65822 0.67549 0.71663 0.78588 0.79889 0.81818 0.84088 0.86759 0.90656 0.91646 0.91878 0.94077 0.96942 1.00015 1.02427 1.03831 1.05925 1.06633 1.10534 1.10620 1.11201 1.13725 1.15113 1.19739 1.26354 1.28917 1.36121 1.41052 1.48629 1.50087 1.72699 22.28710 22.39280 22.51274 22.55372 22.56504 22.63026 22.64061 22.68216 22.77810 31.46303 31.51868 41.56596</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.293155 -0.506533 -0.412965 0.469168 -0.336604 0.311506 -0.444732 -0.344090 -0.631913 -0.198828 -0.211495 -0.262697 0.212853 0.212843 0.280316 0.281348 0.209547 0.307797 0.243496 0.243521 0.199545 0.222304 0.222818 0.225951</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.293155 -0.226217 -0.131617 0.469168 0.089092 0.311506 -0.235185 -0.036294 0.054649 0.023476 0.011322 -0.036747</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">-6.43101412e-01 -1.66318223e+00 1.03317869e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79945398e+02 5.47728630e+00 1.16124540e+02 -3.81076668e-04 2.57095176e-03 5.61421924e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-110.5004 -0.0008 -0.0004 0.0003 3.4617 9.1748 16.0586 29.0310 51.1700</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">-110.4947 28.3117 51.1460 83.0031 113.4528 221.4067 245.1309 275.0017 284.9189 353.2156 391.7694 407.9962 421.1263 513.7414 594.4520 604.7145 614.4583 695.0058 696.1609 747.7591 763.1931 798.6117 812.0274 837.7063 888.8918 910.4959 967.5104 971.8109 984.4644 998.1188 1027.1638 1087.5982 1089.6415 1125.4772 1141.8164 1170.5218 1186.7607 1232.4965 1272.6593 1290.8324 1315.3113 1345.2005 1381.7392 1405.1618 1426.4799 1462.1500 1472.7055 1486.1134 1487.8275 1507.6768 1530.9904 1598.3147 1618.2164 1658.1720 2952.0886 2990.4994 3001.6275 3099.9873 3100.9888 3128.7526 3132.8960 3139.8219 3163.2908 3196.8718 3519.7644 3533.6274</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">2.0582 3.1431 4.1852 4.0457 4.1652 3.0291 3.8715 1.0904 6.0692 7.1054 1.4191 2.9485 3.8258 2.6956 1.1856 5.5202 6.4231 10.3834 2.0330 5.5143 1.6983 1.1171 4.3899 1.2774 4.8549 1.4240 1.3431 2.8291 5.3854 1.2978 2.1256 1.5473 2.6946 2.5126 1.5065 1.0516 1.1137 2.0635 2.4184 1.0937 1.5152 1.3383 4.8010 1.2094 2.4460 1.0404 1.0582 2.0099 1.2693 2.1208 1.4943 5.4905 5.9897 4.4662 1.0576 1.1051 1.0406 1.0886 1.0950 1.0864 1.1013 1.0932 1.0998 1.0946 1.0764 1.0753</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0148 0.0015 0.0065 0.0164 0.0316 0.0875 0.1371 0.0486 0.2903 0.5223 0.1283 0.2892 0.3998 0.4192 0.2468 1.1893 1.4288 2.9551 0.5805 1.8166 0.5828 0.4198 1.7055 0.5282 2.2601 0.6955 0.7408 1.5742 3.0752 0.7618 1.3213 1.0783 1.8850 1.8752 1.1572 0.8489 0.9241 1.8468 2.3078 1.0737 1.5445 1.4269 5.4004 1.4069 2.9325 1.3104 1.3522 2.6154 1.6555 2.8403 2.0636 8.2639 9.2412 7.2352 5.4303 5.8230 5.5237 6.1639 6.2041 6.2661 6.3685 6.3500 6.4838 6.5914 7.8566 7.9108</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.6458 2.2672 2.1075 6.5394 0.8744 0.7724 10.4379 0.0257 2.5395 5.8866 7.6873 0.0030 2.8595 46.4468 148.1688 3.6142 1.7615 26.3769 38.5819 2.8774 95.9127 1.7630 0.0009 0.1380 1.2290 14.1187 0.1055 0.2450 1.5007 3.5241 5.2645 15.2145 35.4813 19.8017 6.2776 1.2101 9.4152 375.5311 9.3686 0.2193 65.9336 192.6947 92.4382 35.3739 72.1253 10.3348 53.1836 91.3184 8.4208 319.5681 223.6247 32.6574 67.7661 171.1183 90.8592 42.2005 45.8148 21.8228 36.1401 0.3450 25.3647 35.5149 26.1265 8.4849 5.2196 13.1433</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.23 0.38 0.20 0.23 0.38 0.00 0.00 -0.01 0.00 0.00 -0.30 0.00 0.00 -0.02 0.00 0.00 0.01 0.12 0.21 -0.34 -0.12 -0.21 -0.34 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.05 0.05 -0.14 0.14 -0.05 0.14 0.14 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.00 -0.25 0.00 0.00 0.16 -0.04 0.14 -0.22 0.04 -0.14 -0.22 0.00 0.00 -0.23 0.00 0.00 -0.18 0.00 0.00 0.26 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.23 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.19 0.15 0.03 -0.29 -0.15 -0.03 -0.29 0.00 0.00 0.26 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.23 -0.16 -0.03 -0.11 0.16 0.03 -0.11 0.00 0.00 -0.39 0.00 0.00 -0.28 0.00 0.00 -0.04 0.00 0.00 -0.31 0.00 0.00 0.27 0.00 0.00 -0.21 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 0.06 0.16 0.04 -0.19 -0.16 -0.04 -0.19 0.00 0.00 -0.49 0.00 0.00 0.29 0.00 0.00 0.08 0.00 0.00 -0.26 -0.17 -0.04 0.02 0.17 0.04 0.02 0.00 0.00 -0.30 0.00 0.00 0.22 0.00 0.00 -0.12 0.00 0.00 0.13 0.07 -0.13 0.00 0.00 -0.16 0.00 -0.04 -0.05 0.00 -0.02 -0.10 0.00 0.01 0.15 0.00 0.02 -0.14 0.00 0.06 -0.01 0.00 -0.12 -0.07 0.00 0.20 0.19 0.00 0.03 0.11 0.00 -0.16 0.05 0.00 -0.08 0.14 0.00 -0.05 0.21 0.00 -0.05 0.21 0.00 0.01 -0.16 0.00 -0.15 -0.06 0.00 0.16 -0.03 0.00 -0.18 -0.14 0.00 0.26 0.14 0.00 0.26 0.14 0.00 0.21 0.33 0.00 0.09 0.18 0.00 -0.26 0.07 0.00 -0.11 0.22 0.00 0.00 0.00 0.00 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